InvestigationCIF Dictionary Documentation

Interactive documentation for the InvestigationCIF dictionary structure.

audit_author

Data items in the AUDIT_AUTHOR category record details about the author(s) of the data block.
_audit_author.address Optional
text
Description:
The address of an author of this data block. If there are multiple authors, _audit_author.address is looped with _audit_author.name.
_audit_author.name Required
author
Description:
List people responsible for the contents of this entry. Hyphens, apostrophes and blank spaces are allowed in the last names. Special characters and character modifiers should not be used.
Examples:
Bleary, Percival R.
_audit_author.pdbx_ordinal Required
int
Description:
This data item defines the order of the author's name in the list of audit authors.
Examples:
1
_audit_author.identifier_ORCID Optional
orcid_id
Description:
The Open Researcher and Contributor ID (ORCID).
Examples:
0000-0002-6681-547X
Examples +

Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ;

loop_
    _audit_author.pdbx_ordinal
    _audit_author.name
    _audit_author.address
     1
     'Fitzgerald, Paula M.D.'
    ; Department of Biophysical Chemistry
      Merck Research Laboratories
      P. O. Box 2000, Ry80M203
      Rahway, New Jersey  07065
      USA
    ;
     2
     'McKeever, Brian M.'
    ; Department of Biophysical Chemistry
      Merck Research Laboratories
      P. O. Box 2000, Ry80M203
      Rahway, New Jersey  07065
      USA
    ;
     3
     'Van Middlesworth, J.F.'
    ; Department of Biophysical Chemistry
      Merck Research Laboratories
      P. O. Box 2000, Ry80M203
      Rahway, New Jersey  07065
      USA
    ;
     4
     'Springer, James P.'
    ; Department of Biophysical Chemistry
      Merck Research Laboratories
      P. O. Box 2000, Ry80M203
      Rahway, New Jersey  07065
      USA
    ;
;

   #

citation

Data items in the CITATION category record details about the literature cited as being relevant to the contents of the data block.
_citation.abstract Optional
text
Description:
Abstract for the citation. This is used most when the citation is extracted from a bibliographic database that contains full text or abstract information.
_citation.book_id_ISBN Optional
line
Description:
The International Standard Book Number (ISBN) code assigned to the book cited
_citation.book_publisher Optional
text
Description:
The name of the publisher of the citation
Examples:
John Wiley and Sons
_citation.book_publisher_city Optional
text
Description:
The location of the publisher of the citation
Examples:
London
_citation.book_title Optional
text
Description:
The title of the book in which the citation appeared
_citation.pdbx_database_id_DOI Optional
code
Description:
Document Object Identifier used by doi.org to uniquely specify bibliographic entry.
Examples:
10.1016/j.str.2020.04.019
_citation.pdbx_database_id_PubMed Optional
int
Description:
Ascession number used by PubMed to categorize a specific bibliographic entry.
_citation.country Optional
line
Description:
The country/region of publication
_citation.database_id_Medline Optional
int
Description:
Accession number used by Medline to categorize a specific bibliographic entry.
Examples:
32413289
_citation.details Optional
text
Description:
A description of special aspects of the relationship of the contents of the data block to the literature item cited.
Examples:
citation relates to the first fragment screening series
_citation.journal_abbrev Optional
line
Description:
Abbreviated name of the cited journal as given in the Chemical Abstracts Service Source Index.
Examples:
J. Mol. Biol.
_citation.journal_id_ISSN Optional
line
Description:
The International Standard Serial Number (ISSN) code assigned to the journal cited
_citation.journal_full Optional
text
Description:
Full name of the cited journal; relevant for journal articles.
Examples:
Journal of Molecular Biology
_citation.journal_issue Optional
line
Description:
Issue number of the journal cited
Examples:
2
_citation.journal_volume Optional
line
Description:
Volume number of the journal cited
Examples:
174
_citation.language Optional
line
Description:
Language in which the cited article is written.
Examples:
German
_citation.page_first Optional
line
Description:
The first page of the citation
_citation.page_last Optional
line
Description:
The last page of the citation
_citation.title Optional
text
Description:
The title of the citation
_citation.year Optional
int
Description:
The year of the citation
Examples:
2020
_citation.unpublished_flag Optional
code
Description:
Flag to indicate that this citation will not be published.
Examples +

Example 1 - based on PDB entry 5PH0 and related structures deposited to the PDB and part of the same investigation. ;

_citation.id                                 primary 
    _citation.journal_abbrev                     'Nat Commun'
    _citation.journal_id_ISSN                    2041-1723
    _citation.country                            UK
    _citation.title                              "A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density."
    _citation.year                               2017
    _citation.journal_full                       ?
    _citation.journal_issue                      ?
    _citation.journal_volume                     8
    _citation.language                           ?
    _citation.page_first                         15123
    _citation.page_last                          15123
    _citation.pdbx_database_id_DOI               10.1038/ncomms15123
    _citation.pdbx_database_id_PubMed            28436492
    _citation.database_id_Medline                ?
    _citation.pdbx_database_id_patent            ?
    _citation.abstract                           ?
    _citation.book_id_ISBN                       ?
    _citation.book_publisher                     ?
    _citation.book_publisher_city                ?
    _citation.book_title                         ?
    _citation.details                            ?
    _citation.unpublished_flag                   ?
;

   #

citation_author

Data items in the CITATION_AUTHOR category record details about the authors associated with the citations in the CITATION list.
_citation_author.name Required
line
Description:
Author of a journal article, book chapter, whole book, or thesis. It is not to be used for editor(s) names. Provide the authors' name by using surname (family, or last name), a comma, followed by period separated initials for first and middle names. The word Junior is abbreviated as Jr. Umlauts and other character modifiers should not be included.
Examples:
Bleary, Percival R.
_citation_author.ordinal Required
int
Description:
This data item defines the order of the author's name in the list of authors of a citation.
_citation_author.identifier_ORCID Optional
orcid_id
Description:
The Open Researcher and Contributor ID (ORCID).
Examples:
0000-0002-6681-547X
Examples +

Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ;

loop_
    _citation_author.citation_id
    _citation_author.ordinal
    _citation_author.name
      primary  1  'Fitzgerald, P.M.D.'
      primary  2  'McKeever, B.M.'
      primary  3  'Van Middlesworth, J.F.'
      primary  4  'Springer, J.P.'
      primary  5  'Heimbach, J.C.'
      primary  6  'Leu, C.-T.'
      primary  7  'Herber, W.K.'
      primary  8  'Dixon, R.A.F.'
      primary  9  'Darke, P.L.'
      2        1  'Navia, M.A.'
      2        2  'Fitzgerald, P.M.D.'
      2        3  'McKeever, B.M.'
      2        4  'Leu, C.-T.'
      2        5  'Heimbach, J.C.'
      2        6  'Herber, W.K.'
      2        7  'Sigal, I.S.'
      2        8  'Darke, P.L.'
      2        9  'Springer, J.P.'
      3        1  'McKeever, B.M.'
      3        2  'Navia, M.A.'
      3        3  'Fitzgerald, P.M.D.'
      3        4  'Springer, J.P.'
      3        5  'Leu, C.-T.'
      3        6  'Heimbach, J.C.'
      3        7  'Herber, W.K.'
      3        8  'Sigal, I.S.'
      3        9  'Darke, P.L.'
      4        1  'Darke, P.L.'
      4        2  'Leu, C.-T.'
      4        3  'Davis, L.J.'
      4        4  'Heimbach, J.C.'
      4        5  'Diehl, R.E.'
      4        6  'Hill, W.S.'
      4        7  'Dixon, R.A.F.'
      4        8  'Sigal, I.S.'
;

   #

pdbx_audit_support

Data items in the PDBX_AUDIT_SUPPORT category record details about funding support for the entry.
_pdbx_audit_support.funding_organization Optional Enum
text
Description:
The name of the organization providing funding support for the entry.
Examples:
National Institutes of Health
Enumeration:
Value Description
Academia Sinica (Taiwan) Taiwan
Academy of Finland Finland
Accelerated Early staGe drug dIScovery (AEGIS) European Union
Adaptimmune Ltd United Kingdom
The French Muscular Dystrophy Telethon (AFM-Telethon) France
Agencia Estatal de Investigacion (AEI) Spain
Agencia Nacional de Investigacion e Innovacion (ANII) Uruguay
Agencia Nacional de Promocion Cientifica y Tecnologica (FONCYT) Argentina
Agence Nationale de la Recherche (ANR) France
Agence Nationale de Recherches Sur le Sida et les Hepatites Virales (ANRS) France
Ake Wiberg Foundation European Union
Alexander von Humboldt Foundation Germany
Almirall, LLC United States
Alzheimer Forschung Initiative e.V. Germany
Alzheimers Drug Discovery Foundation (ADDF) United States
Alzheimers Research UK (ARUK) United Kingdom
American Cancer Society United States
American Diabetes Association United States
American Epilepsy Society United States
American Heart Association United States
Amyloidosis Foundation United States
Aprea Therapeutics AB Sweden
ATIP-Avenir France
Australian Research Council (ARC) Australia
Australian Science and Industry Endowment Fund (SIEF) Australia
Austrian Research Promotion Agency Austria
Austrian Science Fund Austria
Autonomous Community of Madrid Spain
Baden-Wuerttemberg-Stiftung Germany
Banting Postdoctoral Fellowships Canada
Bavarian State Ministry for Education, Culture, Science and Arts Germany
Belgian Foundation against Cancer Netherlands
Belarusian Republican Foundation for Fundamental Research Belarus
Bill & Melinda Gates Foundation United States
Biotechnology and Biological Sciences Research Council (BBSRC) United Kingdom
Birkbeck College United Kingdom
Bloodwise United Kingdom
Board of Research in Nuclear Sciences (BRNS) India
Boehringer Ingelheim Fonds (BIF) Germany
Brazilian National Council for Scientific and Technological Development (CNPq) Brazil
British Heart Foundation United Kingdom
Brookhaven National Laboratory (BNL) United States
Bulgarian National Science Fund Bulgaria
Burroughs Wellcome Fund United States
Business Finland Finland
CAMS Innovation Fund for Medical Sciences (CIFMS) United Kingdom
Canada Excellence Research Chair Award Canada
Canada Foundation for Innovation Canada
Canada Research Chairs Canada
Canadian Glycomics Network (GLYCONET) Canada
Canadian Institutes of Health Research (CIHR) Canada
Canadian Institute for Advanced Research (CIFAR) Canada
Cancer Council WA Australia
Cancerfonden Sweden
CancerGenomiCs.nl Netherlands
Cancer and Polio Research Fund United Kingdom
Cancer Prevention and Research Institute of Texas (CPRIT) United States
Cancer Research UK United Kingdom
Carl Trygger Foundation Sweden
Centre National de la Recherche Scientifique (CNRS) France
Chan Zuckerberg Initiative United States
CHDI Foundation United States
Childrens Discovery Institute of Washington University and St. Louis Childrens Hospital United States
Chinese Academy of Sciences China
Chinese Scholarship Council China
Christian Doppler Forschungsgesellschaft Austria
CIFAR Azrieli Global Scholars Canada
Columbia Technology Ventures United States
Comision Nacional Cientifica y Technologica (CONICYT) Chile
Commonwealth Scholarship Commission (United Kingdom) United Kingdom
Comunidad de Madrid Spain
Consejo Nacional de Ciencia y Tecnologia (CONACYT) Mexico
Consortia for HIV/AIDS Vaccine Development United States
Coordination for the Improvement of Higher Education Personnel Brazil
Council of Scientific & Industrial Research (CSIR) India
Crohns and Colitis Foundation United States
Croatian Science Foundation Croatia
CRDF Global United States
Cystic Fibrosis Foundation United States
Czech Academy of Sciences Czech Republic
Czech Science Foundation Czech Republic
Danish Agency for Science Technology and Innovation Denmark
Danish Council for Independent Research Denmark
Danish National Research Foundation Denmark
Damon Runyon Cancer Research Foundation United States
David and Lucile Packard Foundation United States
Defence Science and Technology Laboratory (DSTL) United Kingdom
Defense Advanced Research Projects Agency (DARPA) United States
Defense Threat Reduction Agency (DTRA) United States
Dementia Research Institute (DRI) United Kingdom
Department of Education of the Basque Government Spain
Department of Defense (DOD, United States) United States
Department of Energy (DOE, United States) United States
Department of Biotechnology (DBT, India) India
Department of Health & Human Services (HHS) United States
Department of Science and Innovation, South Africa South Africa
Department of Science & Technology (DST, India) India
Department of Veterans Affairs (VA, United States) United States
DOC Fellowship of the Austrian Academy of Sciences Austria
Dutch Kidney Foundation Netherlands
EIPOD fellowship under Marie Sklodowska-Curie Actions COFUND Germany
Elite Network of Bavaria Germany
Emergence program from Universite Grenoble Alpes France
Engineering and Physical Sciences Research Council United Kingdom
Enterprise Ireland Ireland
Estonian Research Council Estonia
European Commission European Union
European Communitys Seventh Framework Programme European Union
European Institute of Chemistry and Biology (IECB) France
European Molecular Biology Organization (EMBO) European Union
European Regional Development Fund European Union
European Research Council (ERC) European Union
European Union (EU) European Union
F. Hoffmann-La Roche LTD Switzerland
Fundacao para a Ciencia e a Tecnologia Portugal
Finnish Cultural Foundation Finland
Florence Instruct-ERIC Center Italy
Fondation ARC France
Foundation for Barnes-Jewish Hospital United States
Foundation for Medical Research (France) France
Foundation for Polish Science Poland
Foundation for Science and Technology (FCT) United Kingdom
Fondazione CARIPLO Italy
Fonds de Recherche du Quebec - Nature et Technologies (FRQNT) Canada
Fonds de Recherche du Quebec - Sante (FRQS) Canada
Fonds National de la Recherche Scientifique (FNRS) Belgium
Fonds de la Recherche Scientifique (FNRS) Belgium
French Alternative Energies and Atomic Energy Commission (CEA) France
French Infrastructure for Integrated Structural Biology (FRISBI) France
French League Against Cancer France
French Ministry of Armed Forces France
French Muscular Dystrophy Association France
French National Institute of Agricultural Research (INRAE) France
French National Research Agency France
Friedreichs Ataxia Research Alliance (FARA) United States
Future Leader Fellowship United Kingdom
Gatsby Charitable Foundation United Kingdom
General Secretariat for Research and Technology (GSRT) European Union
Generalitat de Catalunya Spain
German Federal Ministry for Economic Affairs and Energy Germany
German Federal Ministry for Education and Research Germany
German-Israeli Foundation for Research and Development Germany
German Research Foundation (DFG) Germany
GHR Foundation United States
Global Challenges Research Fund United Kingdom
Global Health Innovative Technology Fund Japan
Grant Agency of the Czech Republic Czech Republic
Grenoble Alliance for Integrated Structural Cell Biology (GRAL) France
Grenoble Instruct-ERIC Center (ISBG) France
H2020 Marie Curie Actions of the European Commission European Union
Health-Holland Netherlands
Health Research Council (HRC) New Zealand
Hellenic Foundation for Research and Innovation (HFRI) Greece
Helmholtz Association Germany
Heritage Medical Research Institute United States
Herman Frasch Foundation United States
Hessian Ministry of Science, Higher Education and Art (HMWK) Germany
Higher Education Funding Council for England United Kingdom
Howard Hughes Medical Institute (HHMI) United States
Human Frontier Science Program (HFSP) France
Hungarian Academy of Sciences Hungary
Hungarian Ministry of Finance Hungary
Hungarian National Research, Development and Innovation Office Hungary
Imperial College London United Kingdom
Indian Council of Medical Research India
Instruct-ERIC Center (Strasbourg Centre) France
Instruct-ERIC Center (Helsinki) Finland
iNEXT European Union
iNEXT-Discovery European Union
Innosuisse European Union
Innovative Medicines Initiative Switzerland
Institut Laue-Langevin France
Institut National du Cancer (inCA) France
Institute for Integrative Biology of the Cell (I2BC) France
Institute of Chemical Physics Russian Academy of Science Russian Federation
International AIDS Vaccine Initiative United States
Irish Research Council Ireland
Israel Ministry of Science and Technology Israel
Israel Science Foundation Israel
Italian Association for Cancer Research Italy
Italian Ministry of Education Italy
Italian Ministry of Health Italy
Italian Medicines Agency Italy
Italian National Research Council (CNR) Italy
Jacob and Lena Joels Memorial Foundation, Hebrew University of Jerusalem Israel
Jack Ma Foundation China
Jane and Aatos Erkko Foundation Finland
Jane Coffin Childs (JCC) Fund United States
Japan Agency for Medical Research and Development (AMED) Japan
Japan Science and Technology Japan
Japan Society for the Promotion of Science (JSPS) Japan
Joachim Herz Stiftung Germany
John Innes Foundation United Kingdom
Joint Supercomputer Center of the Russian Academy of Sciences Russian Federation
Kay Kendall Leukaemia Fund United Kingdom
Kidney Research UK United Kingdom
Knut and Alice Wallenberg Foundation Sweden
KU Leuven Belgium
La Caixa Foundation Spain
Laboratories of Excellence (LabEx) France
Leducq Foundation France
Leibniz Association Germany
Leukemia & Lymphoma Society United States
Leverhulme Trust United Kingdom
LOreal-UNESCO France
Louis-Jeantet Foundation Switzerland
LOEWE Center DRUID Germany
Ludwig Institute for Cancer Research (LICR) United States
Lundbeckfonden Denmark
Lustgarten Foundation United States
Marie Sklodowska-Curie Actions, FragNET ITN European Union
Marsden Fund New Zealand
Massachusetts Consortium on Pathogen Readiness (MassCPR) United States
Max Planck Bristol Centre for Minimal Biology - University of Bristol United Kingdom
Max Planck Society Germany
Medical Research Council (MRC, Canada) Canada
Medical Research Council (MRC, United Kingdom) United Kingdom
Mercatus Center United States
Michael J. Fox Foundation United States
Minas Gerais State Agency for Research and Development (FAPEMIG) Brazil
Ministerio de Ciencia e Innovacion (MCIN) Spain
Ministero dell Universita e della Ricerca Italy
Ministry of Agriculture, Forestry and Fisheries (MAFF) Japan
Ministry of Business, Innovation and Employment (New Zealand) New Zealand
Ministry of Economy and Competitiveness (MINECO) Spain
Ministry of Education (MoE, China) China
Ministry of Education (MoE, Czech Republic) Czech Republic
Ministry of Education (MoE, Korea) Korea, Republic Of
Ministry of Education (MoE, Singapore) Singapore
Ministry of Education and Science of the Republic of Kazakhstan Kazakhstan
Ministry of Education and Science of the Russian Federation Russian Federation
Ministry of Education, Culture, Sports, Science and Technology (Japan) Japan
Ministry of Education, Youth and Sports of the Czech Republic Czech Republic
Ministry of Human Capacities Hungary
Ministry of Science and Higher Education of the Russian Federation Russian Federation
Ministry of Science, Education and Sports of the Republic of Croatia Croatia
Ministry of Science, ICT and Future Planning (MSIP) Korea, Republic Of
Ministry of Science, Technology and Innovation (MOSTI, Malaysia) Malaysia
Ministry of Science and Higher Education (Poland) Poland
Ministry of Science and Technology (MoST, China) China
Ministry of Science and Technology (MoST, Taiwan) Taiwan
Mizutani Foundation for Glycoscience Japan
Molecular and Cell Biology and Postgenomic Technologies Hungary
Monash Warwick Alliance Australia
Monash University/ARC Centre of Excellence in Advanced Molecular Imaging Alliance Australia
Montpellier University of Excellence (MUSE) France
National Aeronautic Space Administration (NASA, United States) United States
National Authority for Scientific Research in Romania (ANCS) Romania
National Basic Research Program of China (973 Program) China
National Center for Genetic Engineering and Biotechnology (Thailand) Thailand
National Center for Research and Development (Poland) Poland
National Fund for Scientific Research Belgium
National Health and Medical Research Council (NHMRC, Australia) Australia
National Institute of Food and Agriculture (NIFA, United States) United States
National Institutes of Health/Eunice Kennedy Shriver National Institute of Child Health & Human Development (NIH/NICHD) United States
National Institutes of Health/John E. Fogarty International Center (NIH/FIC) United States
National Institutes of Health/National Cancer Institute (NIH/NCI) United States
National Institutes of Health/National Center for Advancing Translational Sciences (NIH/NCATS) United States
National Institutes of Health/National Center for Complementary and Integrative Health (NIH/NCCIH) United States
National Institutes of Health/National Center for Research Resources (NIH/NCRR) United States
National Institutes of Health/National Eye Institute (NIH/NEI) United States
National Institutes of Health/National Heart, Lung, and Blood Institute (NIH/NHLBI) United States
National Institutes of Health/National Human Genome Research Institute (NIH/NHGRI) United States
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID) United States
National Institutes of Health/National Institute of Arthritis and Musculoskeletal and Skin Diseases (NIH/NIAMS) United States
National Institutes of Health/National Institute on Alcohol Abuse and Alcoholism (NIH/NIAAA) United States
National Institutes of Health/National Institute of Biomedical Imaging and Bioengineering (NIH/NIBIB) United States
National Institutes of Health/National Institute of Dental and Craniofacial Research (NIH/NIDCR) United States
National Institutes of Health/National Institute of Diabetes and Digestive and Kidney Disease (NIH/NIDDK) United States
National Institutes of Health/National Institute of Environmental Health Sciences (NIH/NIEHS) United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS) United States
National Institutes of Health/National Institute of Mental Health (NIH/NIMH) United States
National Institutes of Health/National Institute on Minority Health and Health Disparities (NIH/NIMHD) United States
National Institutes of Health/National Institute of Neurological Disorders and Stroke (NIH/NINDS) United States
National Institutes of Health/National Institute on Deafness and Other Communication Disorders (NIH/NIDCD) United States
National Institutes of Health/National Institute on Drug Abuse (NIH/NIDA) United States
National Institutes of Health/National Library of Medicine (NIH/NLM) United States
National Institutes of Health/National Institute on Aging (NIH/NIA) United States
National Institutes of Health/Office of the Director United States
National Natural Science Foundation of China (NSFC) China
National Research Council (NRC, Argentina) Argentina
National Research Development and Innovation Office (NKFIH) Hungary
National Research Foundation (NRF, Korea) Korea, Republic Of
National Research Foundation (NRF, Singapore) Singapore
National Research Foundation in South Africa South Africa
National Science Council (NSC, Taiwan) Taiwan
National Science Foundation (NSF, China) China
National Science Foundation (NSF, United States) United States
National Virtual Biotechnology Laboratory (NVBL) United States
National Scientific and Technical Research Council (CONICET) Argentina
NATO Science for Peace and Security Program Belgium
Natural Environment Research Council (NERC) United Kingdom
Natural Sciences and Engineering Research Council (NSERC, Canada) Canada
Netherlands Organisation for Scientific Research (NWO) Netherlands
New Energy and Industrial Technology Development Organization (NEDO) Japan
Norwegian Cancer Society Norway
Norwegian Research Council Norway
Not funded .
Novartis FreeNovation .
Novo Nordisk Foundation Denmark
Obel Family Foundation Denmark
Office of Naval Research (ONR) United States
Oncode Institute Netherlands
Ontario Early Researcher Awards Canada
Ontario Institute for Cancer Research Canada
Ontario Ministry of Colleges and Universities Canada
Ontario Research Fund Canada
OpenPlant United Kingdom
Other government .
Other private .
Parker Institute for Cancer Immunotherapy United States
Partnership for Structural Biology (PSB) France
Pasteur Institute France
Polish National Science Centre Poland
Programa de Apoyo a Proyectos de Investigacion e Innovacion Tecnologica (PAPIIT) Mexico
Promedica Siftung Switzerland
Qatar Foundation Qatar
Queen Mary University of London United Kingdom
Regione Lazio (Italy) Italy
Research Council of Lithuania Lithuania
Research Council of Norway Norway
Research Foundation - Flanders (FWO) Belgium
Richard and Susan Smith Family Foundation United States
Rita Allen Foundation United States
Robert A. Welch Foundation United States
Royal Society United Kingdom
Royal Society of New Zealand New Zealand
Rural Development Administration United States
Russian Federation President Grant Russian Federation
Russian Foundation for Basic Research Russian Federation
Russian Science Foundation Russian Federation
Samsung Science and Technology Foundation Korea, Republic Of
Sao Paulo Research Foundation (FAPESP) Brazil
Sarcoma UK United Kingdom
Saudi Ministry of Education Saudi Arabia
Science and Engineering Research Board (SERB) India
Science Foundation Ireland Ireland
Science and Technology Funding Council United Kingdom
Seneca Foundation United States
Shirley Boyde Foundation Hong Kong
Sigrid Juselius Foundation Finland
Simons Foundation United States
South African Medical Research Council self-initiated research grant (SAMRC SIR Grant) South Africa
Spanish Ministry of Economy and Competitiveness Spain
Spanish Ministry of Science, Innovation, and Universities Spain
Spanish National Research Council Spain
Spar Nord Foundation Denmark
Slovenian Research Agency Slovenia
St. Petersburg State University Russian Federation
Swedish Energy Agency Sweden
Swedish Research Council Sweden
Swiss Cancer League Switzerland
Swiss Nanoscience Institute Switzerland
Swiss National Science Foundation Switzerland
Synchrotron Light Research Institute (SLRI) Thailand
Technology Agency of the Czech Republic Czech Republic
Techical University of Denmark (DTU) Denmark
TESS Research Foundation United States
The Australian Cancer Research Fund Australia
The Brian M. Davis Charitable Foundation Centenary Fellowship Australia
The Carlsberg Foundation Denmark
The Carnegie Trust for the Universities of Scotland United Kingdom
The Comammox Research Platform Austria
The Crafoord Foundation Sweden
The Francis Crick Institute United Kingdom
The Giovanni Armenise-Harvard Foundation United States
The Grant Agency of The University of South Bohemia Czech Republic
The G. Harold and Leila Y. Mathers Foundation United States
The Hospital For Sick Children Foundation Canada
The Institute of Cancer Research (ICR) United Kingdom
The Lister Institute of Preventive Medicine United Kingdom
The Mark Foundation United States
The Pew Charitable Trusts United States
The Robertson Foundation United States
The Structural Genomics Consortium (SGC) Canada
The Swedish Foundation for Strategic Research Sweden
The Thailand Research Fund (TRF) Thailand
The Vallee Foundation Inc. United States
The Walter and Eliza Hall Institute of Medical Research Australia
The Yanmar Environmental Sustainability Support Association Japan
The University Grants Committee, Research Grants Council (RGC) Hong Kong
Tobacco-Related Disease Research Program (TRDRP) United States
Tower Cancer Research Foundation United States
Translational Therapeutics Accelerator (TRx) United States
Tuberous Sclerosis Association United States
UK Research and Innovation (UKRI) United Kingdom
United States - Israel Binational Science Foundation (BSF) United States
United States Department of Agriculture (USDA) United States
Universite de Toulouse France
University of Bologna Italy
University of Cambridge United Kingdom
University of College London United Kingdom
University of Helsinki Finland
University of Helsinki Research Foundation Finland
University of Patras Greece
University and Research - University of Milan Italy
University of Vienna Research Platform Comammox Austria
University of Warwick United Kingdom
University of Zurich Switzerland
V Foundation for Cancer Research United States
Velux Stiftung Switzerland
Vidyasirimedhi Institute of Science and Technology (VISTEC) Thailand
Vienna Science and Technology Fund (WWTF) Austria
Vinnova Sweden
Volkswagen Foundation Germany
Vrije Universiteit Brussel Belgium
W. M. Keck Foundation United States
Walloon Excellence in Lifesciences & BIOtechnology (WELBIO) Belgium
Welch Foundation United States
Wellcome Trust United Kingdom
Wenner-Gren Foundation United States
Weston Havens Foundation United States
Wolfson Foundation United Kingdom
World Health Organization (WHO) United Kingdom
Worldwide Cancer Research United Kingdom
Yousef Jameel Scholarship Egypt
_pdbx_audit_support.country Optional Enum
line
Description:
The country/region providing the funding support for the entry.
Enumeration:
Value Description
United Kingdom .
United States .
Japan .
Afghanistan .
Aland Islands .
Albania .
Algeria .
American Samoa .
Andorra .
Angola .
Anguilla .
Antarctica .
Antigua And Barbuda .
Argentina .
Armenia .
Aruba .
Australia .
Austria .
Azerbaijan .
Bahamas .
Bahrain .
Bangladesh .
Barbados .
Belarus .
Belgium .
Belize .
Benin .
Bermuda .
Bhutan .
Bolivia, Plurinational State Of .
Bonaire, Sint Eustatius And Saba .
Bosnia And Herzegovina .
Botswana .
Bouvet Island .
Brazil .
British Indian Ocean Territory .
Brunei Darussalam .
Bulgaria .
Burkina Faso .
Burundi .
Cambodia .
Cameroon .
Canada .
Cape Verde .
Cayman Islands .
Central African Republic .
Chad .
Chile .
China .
Christmas Island .
Cocos (Keeling) Islands .
Colombia .
Comoros .
Congo .
Congo, The Democratic Republic Of The .
Cook Islands .
Costa Rica .
Cote D'Ivoire .
Croatia .
Cuba .
Curacao .
Cyprus .
Czech Republic .
Denmark .
Djibouti .
Dominica .
Dominican Republic .
Ecuador .
Egypt .
El Salvador .
Equatorial Guinea .
Eritrea .
Estonia .
Ethiopia .
European Union .
Falkland Islands (Malvinas) .
Faroe Islands .
Fiji .
Finland .
France .
French Guiana .
French Polynesia .
French Southern Territories .
Gabon .
Gambia .
Georgia .
Germany .
Ghana .
Gibraltar .
Greece .
Greenland .
Grenada .
Guadeloupe .
Guam .
Guatemala .
Guernsey .
Guinea .
Guinea-Bissau .
Guyana .
Haiti .
Heard Island And Mcdonald Islands .
Holy See (Vatican City State) .
Honduras .
Hong Kong .
Hungary .
Iceland .
India .
Indonesia .
Iran, Islamic Republic Of .
Iraq .
Ireland .
Isle Of Man .
Israel .
Italy .
Jamaica .
Jersey .
Jordan .
Kazakhstan .
Kenya .
Kiribati .
Korea, Democratic People's Republic Of .
Korea, Republic Of .
Kuwait .
Kyrgyzstan .
Lao People's Democratic Republic .
Latvia .
Lebanon .
Lesotho .
Liberia .
Libya .
Liechtenstein .
Lithuania .
Luxembourg .
Macao .
Macedonia .
Madagascar .
Malawi .
Malaysia .
Maldives .
Mali .
Malta .
Marshall Islands .
Martinique .
Mauritania .
Mauritius .
Mayotte .
Mexico .
Micronesia, Federated States Of .
Moldova, Republic Of .
Monaco .
Mongolia .
Montenegro .
Montserrat .
Morocco .
Mozambique .
Myanmar .
Namibia .
Nauru .
Nepal .
Netherlands .
New Caledonia .
New Zealand .
Nicaragua .
Niger .
Nigeria .
Niue .
Norfolk Island .
Northern Mariana Islands .
Norway .
Oman .
Pakistan .
Palau .
Palestinian Territory .
Panama .
Papua New Guinea .
Paraguay .
Peru .
Philippines .
Pitcairn .
Poland .
Portugal .
Puerto Rico .
Qatar .
Reunion .
Romania .
Russian Federation .
Rwanda .
Saint Barthelemy .
Saint Helena, Ascension And Tristan Da Cunha .
Saint Kitts And Nevis .
Saint Lucia .
Saint Martin (French Part) .
Saint Pierre And Miquelon .
Saint Vincent And The Grenadines .
Samoa .
San Marino .
Sao Tome And Principe .
Saudi Arabia .
Senegal .
Serbia .
Seychelles .
Sierra Leone .
Singapore .
Sint Maarten (Dutch Part) .
Slovakia .
Slovenia .
Solomon Islands .
Somalia .
South Africa .
South Georgia And The South Sandwich Islands .
South Sudan .
Spain .
Sri Lanka .
Sudan .
Suriname .
Svalbard And Jan Mayen .
Swaziland .
Sweden .
Switzerland .
Syrian Arab Republic .
Taiwan .
Tajikistan .
Tanzania, United Republic Of .
Thailand .
Timor-Leste .
Togo .
Tokelau .
Tonga .
Trinidad And Tobago .
Tunisia .
Turkey .
Turkmenistan .
Turks And Caicos Islands .
Tuvalu .
Uganda .
Ukraine .
United Arab Emirates .
United States Minor Outlying Islands .
Uruguay .
Uzbekistan .
Vanuatu .
Venezuela, Bolivarian Republic Of .
Viet Nam .
Virgin Islands, British .
Virgin Islands, U.S. .
Wallis And Futuna .
Western Sahara .
Yemen .
Zambia .
Zimbabwe .
_pdbx_audit_support.grant_number Optional
line
Description:
The grant number associated with this source of support.
_pdbx_audit_support.details Optional
line
Description:
Additional details regarding the funding of this entry
_pdbx_audit_support.ordinal Required
int
Description:
A unique sequential integer identifier for each source of support for this entry.
Examples:
1
Examples +

Example 1 - ;

loop_
     _pdbx_audit_support.ordinal
     _pdbx_audit_support.funding_organization
     _pdbx_audit_support.grant_number
     _pdbx_audit_support.country
     1  'National Institutes of Health/National Institute of General Medical Sciences' '1R01GM072999-01' 'United States'
;

   #

pdbx_contact_author

Data items in the PDBX_CONTACT_AUTHOR category record details about the name and address of the author to be contacted concerning the contents of this data block. This category atomizes information to a greater degree than the standard AUDIT_CONTACT_AUTHOR category.
_pdbx_contact_author.id Required
int
Description:
A unique integer identifier for this author
Examples:
1 2 3
_pdbx_contact_author.address_1 Optional
text
Description:
The mailing address of the author of the data block to whom correspondence should be addressed, line 1 of 3.
Examples:
610 Taylor Road
_pdbx_contact_author.address_2 Optional
text
Description:
The mailing address of the author of the data block to whom correspondence should be addressed, line 2 of 3.
Examples:
Department of Chemistry and Chemical Biology
_pdbx_contact_author.address_3 Optional
text
Description:
The mailing address of the author of the data block to whom correspondence should be addressed, line 3 of 3.
Examples:
Busch Campus
_pdbx_contact_author.legacy_address Optional
text
Description:
The mailing address of the author of the data block to whom correspondence should be addressed transfered from _audit_contact_author.address
Examples:
Busch Campus
_pdbx_contact_author.city Optional
line
Description:
The mailing address of the author of the data block to whom correspondence should be addressed, city.
Examples:
Piscataway
_pdbx_contact_author.state_province Optional
line
Description:
The mailing address of the author of the data block to whom correspondence should be addressed, state or province.
Examples:
New Jersey
_pdbx_contact_author.postal_code Optional
line
Description:
The mailing address of the author of the data block to whom correspondence should be addressed, zip code.
Examples:
08854
_pdbx_contact_author.email Required
line
Description:
Enter the e-mail address at which the PDB can reach the contact person. This email address is also used for all correspondence regarding this deposition.
Examples:
name@host.domain.country
_pdbx_contact_author.fax Optional
line
Description:
Enter the complete fax number, in any format you prefer. Please include all country and area codes.
Examples:
12(34) 947 7334
_pdbx_contact_author.name_first Required
line
Description:
Enter the first name of the contact person.
Examples:
Percival
_pdbx_contact_author.name_last Required
line
Description:
Enter the family name also known as the surname or last name of the contact person.
Examples:
Samuels
_pdbx_contact_author.name_mi Optional
line
Description:
Enter the middle name of the contact person if any.
Examples:
T.
_pdbx_contact_author.name_salutation Optional
line
Description:
The salutation of the author of the data block to whom correspondence should be addressed.
Examples:
Dr.
_pdbx_contact_author.country Optional Enum
line
Description:
The country/region in which the research was performed
Examples:
UNITED STATES
Enumeration:
Value Description
United Kingdom .
United States .
Japan .
Afghanistan .
Aland Islands .
Albania .
Algeria .
American Samoa .
Andorra .
Angola .
Anguilla .
Antarctica .
Antigua And Barbuda .
Argentina .
Armenia .
Aruba .
Australia .
Austria .
Azerbaijan .
Bahamas .
Bahrain .
Bangladesh .
Barbados .
Belarus .
Belgium .
Belize .
Benin .
Bermuda .
Bhutan .
Bolivia, Plurinational State Of .
Bonaire, Sint Eustatius And Saba .
Bosnia And Herzegovina .
Botswana .
Bouvet Island .
Brazil .
British Indian Ocean Territory .
Brunei Darussalam .
Bulgaria .
Burkina Faso .
Burundi .
Cambodia .
Cameroon .
Canada .
Cape Verde .
Cayman Islands .
Central African Republic .
Chad .
Chile .
China .
Christmas Island .
Cocos (Keeling) Islands .
Colombia .
Comoros .
Congo .
Congo, The Democratic Republic Of The .
Cook Islands .
Costa Rica .
Cote D'Ivoire .
Croatia .
Cuba .
Curacao .
Cyprus .
Czech Republic .
Denmark .
Djibouti .
Dominica .
Dominican Republic .
Ecuador .
Egypt .
El Salvador .
Equatorial Guinea .
Eritrea .
Estonia .
Ethiopia .
Falkland Islands (Malvinas) .
Faroe Islands .
Fiji .
Finland .
France .
French Guiana .
French Polynesia .
French Southern Territories .
Gabon .
Gambia .
Georgia .
Germany .
Ghana .
Gibraltar .
Greece .
Greenland .
Grenada .
Guadeloupe .
Guam .
Guatemala .
Guernsey .
Guinea .
Guinea-Bissau .
Guyana .
Haiti .
Heard Island And Mcdonald Islands .
Holy See (Vatican City State) .
Honduras .
Hong Kong .
Hungary .
Iceland .
India .
Indonesia .
Iran, Islamic Republic Of .
Iraq .
Ireland .
Isle Of Man .
Israel .
Italy .
Jamaica .
Jersey .
Jordan .
Kazakhstan .
Kenya .
Kiribati .
Korea, Democratic People's Republic Of .
Korea, Republic Of .
Kuwait .
Kyrgyzstan .
Lao People's Democratic Republic .
Latvia .
Lebanon .
Lesotho .
Liberia .
Libya .
Liechtenstein .
Lithuania .
Luxembourg .
Macao .
Macedonia .
Madagascar .
Malawi .
Malaysia .
Maldives .
Mali .
Malta .
Marshall Islands .
Martinique .
Mauritania .
Mauritius .
Mayotte .
Mexico .
Micronesia, Federated States Of .
Moldova, Republic Of .
Monaco .
Mongolia .
Montenegro .
Montserrat .
Morocco .
Mozambique .
Myanmar .
Namibia .
Nauru .
Nepal .
Netherlands .
New Caledonia .
New Zealand .
Nicaragua .
Niger .
Nigeria .
Niue .
Norfolk Island .
Northern Mariana Islands .
Norway .
Oman .
Pakistan .
Palau .
Palestinian Territory .
Panama .
Papua New Guinea .
Paraguay .
Peru .
Philippines .
Pitcairn .
Poland .
Portugal .
Puerto Rico .
Qatar .
Reunion .
Romania .
Russian Federation .
Rwanda .
Saint Barthelemy .
Saint Helena, Ascension And Tristan Da Cunha .
Saint Kitts And Nevis .
Saint Lucia .
Saint Martin (French Part) .
Saint Pierre And Miquelon .
Saint Vincent And The Grenadines .
Samoa .
San Marino .
Sao Tome And Principe .
Saudi Arabia .
Senegal .
Serbia .
Seychelles .
Sierra Leone .
Singapore .
Sint Maarten (Dutch Part) .
Slovakia .
Slovenia .
Solomon Islands .
Somalia .
South Africa .
South Georgia And The South Sandwich Islands .
South Sudan .
Spain .
Sri Lanka .
Sudan .
Suriname .
Svalbard And Jan Mayen .
Swaziland .
Sweden .
Switzerland .
Syrian Arab Republic .
Taiwan .
Tajikistan .
Tanzania, United Republic Of .
Thailand .
Timor-Leste .
Togo .
Tokelau .
Tonga .
Trinidad And Tobago .
Tunisia .
Turkey .
Turkmenistan .
Turks And Caicos Islands .
Tuvalu .
Uganda .
Ukraine .
United Arab Emirates .
United States Minor Outlying Islands .
Uruguay .
Uzbekistan .
Vanuatu .
Venezuela, Bolivarian Republic Of .
Viet Nam .
Virgin Islands, British .
Virgin Islands, U.S. .
Wallis And Futuna .
Western Sahara .
Yemen .
Zambia .
Zimbabwe .
_pdbx_contact_author.continent Optional
line
Description:
The continent of the author of the data block to whom correspondence should be addressed.
Examples:
AFRICA
_pdbx_contact_author.phone Optional
line
Description:
Enter the complete telephone number, in any format you prefer. Please include all country and area codes.
Examples:
12 (34) 947 7330
_pdbx_contact_author.role Optional
line
Description:
The role of this author in the project depositing this data.
Examples:
principal investigator/group leader
_pdbx_contact_author.organization_type Optional
line
Description:
The organization type to which this author is affiliated.
Examples:
academic
_pdbx_contact_author.identifier_ORCID Optional
orcid_id
Description:
The Open Researcher and Contributor ID (ORCID).
Examples:
0000-0002-6681-547X
Examples +

Example 1 - ;

_pdbx_contact_author.id                1
    _pdbx_contact_author.name_salutation   'Dr.'
    _pdbx_contact_author.name_first        'Paula'
    _pdbx_contact_author.name_last         'Fitzgerald'
    _pdbx_contact_author.name_mi           'M.D.'
    _pdbx_contact_author.address_1         'Department of Biophysical Chemistry'
    _pdbx_contact_author.address_2         'Merck Research Laboratories'
    _pdbx_contact_author.address_3         'P. O. Box 2000, Ry80M203'
    _pdbx_contact_author.city              'Rahway'
    _pdbx_contact_author.state_province    'New Jersey'
    _pdbx_contact_author.postal_code       07065
    _pdbx_contact_author.country           'UNITED STATES'
    _pdbx_contact_author.phone             '908 594 5510'
    _pdbx_contact_author.fax               '908 594 6645'
    _pdbx_contact_author.email             'paula_fitzgerald@merck.com'
    _pdbx_contact_author.role              'principal investigator/group leader'
    _pdbx_contact_author.organization_type 'commercial'
;

   #

pdbx_fraghub_investigation_campaign

The PDBX_FRAGHUB_INVESTIGATION_CAMPAIGN category is another top level category. This category 'campaign' can cluster information in child catergories per year / processing pipeline software used. Key aspect: there can be more than one campaign per investigation. Also, an investigation might take more than one year and pipeline software may change.
_pdbx_fraghub_investigation_campaign.campaign_id Required
code
Description:
The value of _pdbx_fraghub_investigation_campaign.campaign_id enables there to be different campaigns associated for one investigation, with details shared between campaigns in PDBX_FRAGHUB_INVESTIGATION_FRAG_SCREENING list.
_pdbx_fraghub_investigation_campaign.investigation_id Required
code
Description:
This data item is a pointer to _pdbx_investigation.id in the PDBX_INVESTIGATION category.
_pdbx_fraghub_investigation_campaign.proc_pipeline Optional Enum
code
Description:
The computational pipeline used for data analysis.
Enumeration:
Value Description
CRIMS Crystallographic Information Management System
XCE XChem Explorer
FMA FragMaxApp
OTHER Other
# (No description)
_pdbx_fraghub_investigation_campaign.pipeline-version Optional
text
Description:
The computational pipeline version used for data analysis.
Examples:
v4
_pdbx_fraghub_investigation_campaign.year Optional
int
Description:
The year that the fragment screening campaign started.
Examples:
2022
_pdbx_fraghub_investigation_campaign.facility Optional Enum
line
Description:
The facility where fragment screening was carried out.
Enumeration:
Value Description
AichiSR Aichi Synchrotron Radiation Center, Seto (Japan)
ALBA ALBA Synchrotron, Barcelona (Spain)
ALS Advanced Light Source, Berkeley (USA)
APS Advanced Photon Source, Argonne (USA)
Australian Synchrotron Australian Synchrotron, Melbourne (Australia)
BESSY Berlin Electron Storage ring company for SYnchrotron radiation, Berlin (Germany)
BSRF Beijing Synchrotron Radiation Facility, Beijing (China)
CAMD Center for Advanced Microstructures and Devices, Baton Rouge (USA)
CHESS Cornell High Energy Synchrotron Source, Ithaca (USA)
CLSI Canadian Light Source (Canada)
Diamond Diamond Light source, South Oxfordshire (UK)
ELETTRA Elettra Sincrotrone, Trieste (Italy)
EMBL/DESY, HAMBURG DESY NanoLab / EMBL, Hamburg (Germany)
ESRF ESRF and EMBL, Grenoble (France)
European XFEL European X-Ray Free-Electron Laser Facility, Schenefeld (Germany)
FRM II The Research Neutron Source Heinz Maier-Leibnitz, Garching (Germany)
KURCHATOV SNC Kurchatov Center for Synchrotron Radiation and Nanotechnology, Moscow (Russia)
JPARC MLF Japan Proton Accelerator Research Complex, Tokai (Japan)
JRR-3M JRR-3M Neutron Source, Japan Research Reactor No.3 Modified, Tokai (Japan)
KCSRNT Kurchatov Center for Synchrotron Radiation and Nanotechnology, Moscow (Russia)
ILL Institut Laue-Langevin neutron scattering facilities, Grenoble (France)
ISIS ISIS Neutron and Muon Source, Rutherford Appleton Laboratory of the Science and Technology Facilities Council, South Oxfordshire (UK)
LANSCE Los Alamos Neutron Science Center, Los Alamos (USA)
LNLS Laboratorio Nacional de Luz Sincrotron, Campinas (Brazil)
LNLS SIRIUS Laboratorio Nacional de Luz Sincrotron - SIRIUS, Campinas (Brazil)
LURE LURE synchrotron radiation Laboratory, Orsay (France)
MAX II MAX II, Lund (Sweden)
MAX IV MAX IV, Lund (Sweden)
MPG/DESY, HAMBURG MPG/DESY at DORIS III, Hamburg (Germany)
NFPSS National Facility for Protein Science, Shanghai (China)
NSLS National Synchrotron Light Source, Upton (USA)
NSLS-II National Synchrotron Light Source II, Upton (USA)
NSRL National Synchrotron Radiation Laboratory, Hefei (China)
NSRRC National Synchroton Radiation Research Center, Taipei (Taiwan)
ORNL High Flux Isotope Reactor Oak Ridge National Laboratory - High Flux Isotope Reactor (USA)
ORNL Spallation Neutron Source Oak Ridge National Laboratory - Spallation Neutron Source (USA)
PAL/PLS Pohang Accelerator Laboratory - Synchrotron, Pohang (Korea)
PAL-XFEL Pohang Accelerator Laboratory - X-ray free-electron laser, Pohang (Korea)
PETRA II, DESY Positron–Electron Tandem Ring Accelerator (PETRA) II and DESY NanoLab, Hamburg-Bahrenfeld (Germany)
PETRA III, EMBL c/o DESY Positron–Electron Tandem Ring Accelerator (PETRA) III, EMBL and DESY NanoLab, Hamburg-Bahrenfeld (Germany)
PETRA III, DESY Positron–Electron Tandem Ring Accelerator (PETRA) III and DESY NanoLab, Hamburg-Bahrenfeld (Germany)
Photon Factory Photon Factory, Tsukuba (Japan)
RRCAT INDUS-2 Raja Ramanna Centre for Advanced Technology, Indus-2, Indore City (India)
SACLA SACLA, Japan's First X-ray Free Electron Laser (XFEL) facility, Aioi (Japan)
SAGA-LS Saga Light Source, Tosu, Saga (Japan)
SLAC LCLS Stanford Linear Accelerator Center - Linac Coherent Light Source, Menlo Park (USA)
SLRI Synchrotron Light Research Institute, Nakhon Ratchasima (Thailand)
SLS Swiss Light Source, Villigen (Switzerland)
SOLEIL SOLEIL, The French National Synchrotron Facility, Saint-Aubin (France)
SPring-8 Super Photon ring 8 GeV, Aioi (Japan)
SRS Synchrotron Radiation Source, Daresbury (UK)
SSRF Shanghai Synchrotron Radiation Facility, Shanghai (China)
SSRL Stanford Synchrotron Radiation Lightsource, Menlo Park (USA)
SwissFEL ARAMIS SwissFEL, X-ray free-electron laser, Canton of Aargau (Switzerland)
# (No description)
_pdbx_fraghub_investigation_campaign.internal_id Optional
code
Description:
The internal investigation ID used at the fragment screening facility.
Examples + 
Theoretical example 1.
;
  
;

pdbx_fraghub_investigation_frag_component_mix

The PDBX_FRAGHUB_INVESTIGATION_FRAG_COMPONENT_MIX category provides a mechanism to assign distinct combinations of fragment compounds (n=>1) a unique singular identifier. Fragments will therefore be referred to via their id as defined in the PDBX_FRAGHUB_INVESTIGATION_FRAGLIB_COMPONENT category.
_pdbx_fraghub_investigation_frag_component_mix.id Required
int
Description:
The value of _pdbx_fraghub_investigation_frag_component_mix.id must identify a distinct combination of fragment compounds used in one or more experiments.
_pdbx_fraghub_investigation_frag_component_mix.fraglib_component_id Required
int
Description:
This data item is a pointer to _pdbx_fraghub_investigation_fraglib_component.id in the PDBX_FRAGHUB_INVESTIGATION_FRAGLIB_COMPONENT category. This identifer will therefore provide reference to a singular fragment compound.
_pdbx_fraghub_investigation_frag_component_mix.internal_id Optional
code
Description:
The internal ID for screening solution for the fragment screening facility. For example the ID could refered to the well in the plate, in combination of the screening plate number.
Examples +

Theoretical example. ;

loop_
_pdbx_fraghub_investigation_frag_component_mix.id
_pdbx_fraghub_investigation_frag_component_mix.fraglib_component_id
_pdbx_fraghub_investigation_frag_component_mix.internal_id
1 1  Plate1_A1
1 2  Plate1_A1
1 3  Plate1_A1
2 4  Plate1_B1
2 5  Plate1_B1
2 6  Plate1_B1
3 7  Plate1_C1
3 8  Plate1_C1
3 9  Plate1_C1
;

   #

pdbx_fraghub_investigation_fraglib_component

The PDBX_FRAGHUB_INVESTIGATION_FRAGLIB_COMPONENT category records information about the fragments used in the investigation such as name, molecular weight, and an INCHI descriptor.
_pdbx_fraghub_investigation_fraglib_component.id Required
int
Description:
The value of pdbx_fraghub_investigation_fraglib_component.id must uniquely identify a record in the PDBX_FRAGHUB_INVESTIGATION_FRAGLIB_COMPONENT list.
_pdbx_fraghub_investigation_fraglib_component.parent_id Optional
int
Description:
This data item is enables there to be a precursor decsribed as well as the reacted chemical entity once it is covalently bound to the protein. This data item has been designed to capture before and after chemical structures of fragments in fragment-based covalent ligand discovery investigation
_pdbx_fraghub_investigation_fraglib_component.name Optional
text
Description:
The name, IUPAC or common, for the fragment library compound.
_pdbx_fraghub_investigation_fraglib_component.author_id Optional
text
Description:
The author's alphanumeric identifier for the fragment library compound.
_pdbx_fraghub_investigation_fraglib_component.details Optional
text
Description:
A description of any specific aspects relating to the fragment library compound.
_pdbx_fraghub_investigation_fraglib_component.chem_comp_id Optional
text
Description:
The Chemical Component Dictionary (CCD) code for the fragment compound. In instances where codes are unknown or yet-to-be processed, '?' can be used as placeholders.
_pdbx_fraghub_investigation_fraglib_component.formula Optional
text
Description:
The formula for the fragment library component. Formulae are written according to the following rules: (1) Only recognized element symbols may be used. (2) Each element symbol is followed by a 'count' number. A count of '1' may be omitted. (3) A space or parenthesis must separate each cluster of (element symbol + count), but in general parentheses are not used. (4) The order of elements depends on whether carbon is present or not. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts.
Examples:
C29 H40 N2 O7 S
_pdbx_fraghub_investigation_fraglib_component.formula_weight Optional
float
Description:
Formula mass in daltons of the fragment library compound.
_pdbx_fraghub_investigation_fraglib_component.inchi_descriptor Optional
text
Description:
This InChI descriptor value for the fragment library compound.
_pdbx_fraghub_investigation_fraglib_component.inchi_descriptor_program Optional
line
Description:
This data item contains the name of the program or software library used to compute the InChI descriptor for the fragment library compound.
_pdbx_fraghub_investigation_fraglib_component.inchi_descriptor_program_version Optional
text
Description:
This data item contains the version of the program or software library used to compute the InChI descriptor for the fragment library compound.
_pdbx_fraghub_investigation_fraglib_component.inchikey_descriptor Optional
text
Description:
This InChIKey descriptor value for the fragment library compound.
_pdbx_fraghub_investigation_fraglib_component.inchikey_descriptor_program Optional
line
Description:
This data item contains the name of the program or software library used to compute the InChIKey descriptor for the fragment library compound.
_pdbx_fraghub_investigation_fraglib_component.inchikey_descriptor_program_version Optional
text
Description:
This data item contains the version of the program or software library used to compute the InChIKey descriptor for the fragment library compound.
_pdbx_fraghub_investigation_fraglib_component.authors_smiles Optional
text
Description:
This SMILES descriptor value from authors if found as part of a publication. Alternatively, this is SMILES descriptor from records at a facilities which supports fragment library screening.
_pdbx_fraghub_investigation_fraglib_component.isomeric_smiles Optional
text
Description:
This SMILES descriptor for the fragment library compound with information about configuration around double bonds and chirality.
_pdbx_fraghub_investigation_fraglib_component.isomeric_smiles_program Optional
line
Description:
This data item contains the name of the program or software library used to compute the SMILES descriptor for the fragment library compound.
_pdbx_fraghub_investigation_fraglib_component.isomeric_smiles_program_version Optional
text
Description:
This data item contains the version of the program or software library used to compute the SMILES descriptor for the fragment library compound.
_pdbx_fraghub_investigation_fraglib_component.cas_identifier Optional
text
Description:
This Chemical Abstracts Service (CAS) identifier for the fragment library compound.
Examples +

Theoretical example. ;

loop_
_pdbx_fraghub_investigation_fraglib_component.id
_pdbx_fraghub_investigation_fraglib_component.parent_id
_pdbx_fraghub_investigation_fraglib_component.author_id
_pdbx_fraghub_investigation_fraglib_component.details
_pdbx_fraghub_investigation_fraglib_component.chem_comp_id
_pdbx_fraghub_investigation_fraglib_component.formula
_pdbx_fraghub_investigation_fraglib_component.formula_weight
_pdbx_fraghub_investigation_fraglib_component.inchi_descriptor
_pdbx_fraghub_investigation_fraglib_component.inchikey_descriptor
_pdbx_fraghub_investigation_fraglib_component.authors_smiles
_pdbx_fraghub_investigation_fraglib_component.cas_identifier
1  1   VT00249  "unbound form"  ?   C9H9NO2      163.2  'InChI=1S/C9H9NO2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)/t8-/m0/s1'                                  QDMNNMIOWVJVLY-QMMMGPOBSA-N   ?   ? 
2  1   VT00245  ?               ?   C9H8N2O2S    208.2  'InChI=1S/C9H8N2O2S/c1-5-2-3-8(14-5)6-4-7(9(12)13)11-10-6/h2-4H,1H3,(H,10,11)(H,12,13)'                             JIJVBLCUMDFCFW-UHFFFAOYSA-N   ?   ? 
3  1   VT00220  ?               ?   C6H6F3N3O    193.1  'InChI=1S/C6H6F3N3O/c1-12-3(5(10)13)2-4(11-12)6(7,8)9/h2H,1H3,(H2,10,13)'                                           RGXJDXSOGHNPHB-UHFFFAOYSA-N   ?   ? 
4  1   VT00087  ?               ?   C8H12N4      164.2  'InChI=1S/C8H12N4/c9-7-5-10-6-8(11-7)12-3-1-2-4-12/h5-6H,1-4H2,(H2,9,11)'                                           DRGYQBNAVLYUSQ-UHFFFAOYSA-N   ?   ? 
5  1   VT00225  ?               ?   C5H5F3N2     150.1  'InChI=1S/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)'                                                        DLCHCAYDSKIFIN-UHFFFAOYSA-N   ?   ? 
6  1   VT00162  ?               ?   C12H9N3      195.2  'InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)'                                      BOUOQESVDURNSB-UHFFFAOYSA-N   ?   ? 
7  1   VT00257  ?               ?   C6H10N2O3S   190.2  'InChI=1S/C6H10N2O3S/c1-4-6(5(2)11-8-4)12(9,10)7-3/h7H,1-3H3'                                                       PBAHROBCZQANJL-UHFFFAOYSA-N   ?   ? 
8  1   VT00084  ?               ?   C12H15NO4S   269.3  'InChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m0/s1'  CGPHGPCHVUSFFA-NSHDSACASA-N   ?   ? 
9  1   VT00190  ?               ?   C10H12N2O    176.2  'InChI=1S/C10H12N2O/c1-8-11-9-4-2-3-5-10(9)12(8)6-7-13/h2-5,13H,6-7H2,1H3'                                          CURPBJGJXFWNMF-UHFFFAOYSA-N   ?   ?
;

   #

pdbx_fraghub_investigation_fragment_lib_citation

Data items in the PDBX_FRAGHUB_INVESTIGATION_FRAGMENT_LIB_CITATION category record details about the literature that describes the development and/or contents of a fragment library.
_pdbx_fraghub_investigation_fragment_lib_citation.abstract Optional
text
Description:
Abstract for the citation. This is used most when the citation is extracted from a bibliographic database that contains full text or abstract information.
_pdbx_fraghub_investigation_fragment_lib_citation.book_id_ISBN Optional
line
Description:
The International Standard Book Number (ISBN) code assigned to the book cited
_pdbx_fraghub_investigation_fragment_lib_citation.book_publisher Optional
text
Description:
The name of the publisher of the citation
Examples:
John Wiley and Sons
_pdbx_fraghub_investigation_fragment_lib_citation.book_publisher_city Optional
text
Description:
The location of the publisher of the citation
Examples:
London
_pdbx_fraghub_investigation_fragment_lib_citation.book_title Optional
text
Description:
The title of the book in which the citation appeared
_pdbx_fraghub_investigation_fragment_lib_citation.pdbx_database_id_DOI Optional
code
Description:
Document Object Identifier used by doi.org to uniquely specify bibliographic entry.
Examples:
10.1016/j.str.2020.04.019
_pdbx_fraghub_investigation_fragment_lib_citation.pdbx_database_id_PubMed Optional
int
Description:
Ascession number used by PubMed to categorize a specific bibliographic entry.
_pdbx_fraghub_investigation_fragment_lib_citation.country Optional
line
Description:
The country/region of publication
_pdbx_fraghub_investigation_fragment_lib_citation.database_id_Medline Optional
int
Description:
Accession number used by Medline to categorize a specific bibliographic entry.
Examples:
32413289
_pdbx_fraghub_investigation_fragment_lib_citation.details Optional
text
Description:
A description of special aspects of the relationship of the contents of the data block to the literature item cited.
Examples:
citation relates to this precise fragment library
_pdbx_fraghub_investigation_fragment_lib_citation.journal_abbrev Optional
line
Description:
Abbreviated name of the cited journal as given in the Chemical Abstracts Service Source Index.
Examples:
J. Mol. Biol.
_pdbx_fraghub_investigation_fragment_lib_citation.journal_id_ISSN Optional
line
Description:
The International Standard Serial Number (ISSN) code assigned to the journal cited
_pdbx_fraghub_investigation_fragment_lib_citation.journal_full Optional
text
Description:
Full name of the cited journal; relevant for journal articles.
Examples:
Journal of Molecular Biology
_pdbx_fraghub_investigation_fragment_lib_citation.journal_issue Optional
line
Description:
Issue number of the journal cited
Examples:
2
_pdbx_fraghub_investigation_fragment_lib_citation.journal_volume Optional
line
Description:
Volume number of the journal cited
Examples:
174
_pdbx_fraghub_investigation_fragment_lib_citation.language Optional
line
Description:
Language in which the cited article is written.
Examples:
German
_pdbx_fraghub_investigation_fragment_lib_citation.page_first Optional
line
Description:
The first page of the citation
_pdbx_fraghub_investigation_fragment_lib_citation.page_last Optional
line
Description:
The last page of the citation
_pdbx_fraghub_investigation_fragment_lib_citation.title Optional
text
Description:
The title of the citation
_pdbx_fraghub_investigation_fragment_lib_citation.year Optional
int
Description:
The year of the citation
Examples:
2020
_pdbx_fraghub_investigation_fragment_lib_citation.unpublished_flag Optional
code
Description:
Flag to indicate that this citation will not be published.
Examples +

Example 1 - For EUOPEN fragment library ;

_pdbx_fraghub_investigation_fragment_lib_citation.id                             1
    _pdbx_fraghub_investigation_fragment_lib_citation.journal_abbrev                 "Rsc Med Chem"
    _pdbx_fraghub_investigation_fragment_lib_citation.journal_id_ISSN                2632-8682
    _pdbx_fraghub_investigation_fragment_lib_citation.country                        UK
    _pdbx_fraghub_investigation_fragment_lib_citation.title                          "Design, quality and validation of the EU-OPENSCREEN fragment library poised to a high-throughput screening collection."
    _pdbx_fraghub_investigation_fragment_lib_citation.year                           2024 
    _pdbx_fraghub_investigation_fragment_lib_citation.journal_full                   ?
    _pdbx_fraghub_investigation_fragment_lib_citation.journal_issue                  4
    _pdbx_fraghub_investigation_fragment_lib_citation.journal_volume                 15
    _pdbx_fraghub_investigation_fragment_lib_citation.language                       ?
    _pdbx_fraghub_investigation_fragment_lib_citation.page_first                     1176
    _pdbx_fraghub_investigation_fragment_lib_citation.page_last                      1188
    _pdbx_fraghub_investigation_fragment_lib_citation.pdbx_database_id_DOI           ?
    _pdbx_fraghub_investigation_fragment_lib_citation.pdbx_database_id_PubMed        38665834
    _pdbx_fraghub_investigation_fragment_lib_citation.database_id_Medline            ?
   _pdbx_fraghub_investigation_fragment_lib_citation.pdbx_database_id_patent         ?
    _pdbx_fraghub_investigation_fragment_lib_citation.abstract                       ?
    _pdbx_fraghub_investigation_fragment_lib_citation.book_id_ISBN                   ?
    _pdbx_fraghub_investigation_fragment_lib_citation.book_publisher                 ?
    _pdbx_fraghub_investigation_fragment_lib_citation.book_publisher_city            ?
    _pdbx_fraghub_investigation_fragment_lib_citation.book_title                     ?
    _pdbx_fraghub_investigation_fragment_lib_citation.details                        ?
    _pdbx_fraghub_investigation_fragment_lib_citation.unpublished_flag               ?
;

   #

pdbx_fraghub_investigation_fragment_lib_citation_author

Data items in the PDBX_FRAGHUB_INVESTIGATION_FRAGMENT_LIB_CITATION_AUTHOR category record details about the authors associated with the citation in the category PDBX_FRAGHUB_INVESTIGATION_FRAGMENT_LIB_CITATION.
_pdbx_fraghub_investigation_fragment_lib_citation_author.citation_id Required
Description:
This data item is a pointer to _citation.id in the PDBX_FRAGHUB_INVESTIGATION_FRAGMENT_LIB_CITATION_AUTHOR category.
_pdbx_fraghub_investigation_fragment_lib_citation_author.name Required
line
Description:
Author of a journal article, book chapter, whole book, or thesis.
Examples:
Bleary, Percival R.
_pdbx_fraghub_investigation_fragment_lib_citation_author.ordinal Required
int
Description:
This data item defines the order of the author's name in the list of authors of a citation.
_pdbx_fraghub_investigation_fragment_lib_citation_author.identifier_ORCID Optional
orcid_id
Description:
The Open Researcher and Contributor ID (ORCID).
Examples:
0000-0002-6681-547X
Examples +

Example 1 - For EUOPEN fragment library ;

loop_
    _pdbx_fraghub_investigation_fragment_lib_citation_author.citation_id
    _pdbx_fraghub_investigation_fragment_lib_citation_author.ordinal
    _pdbx_fraghub_investigation_fragment_lib_citation_author.name
      1        1        'Jalencas, X.'
      1        2        'Berg, H.'
      1        3        'Espeland, L.O.'
      1        4        'Sreeramulu, S.'
      1        5        'Kinnen, F.'
      1        6        'Richter, C.'
      1        7        'Georgiou, C.'
      1        8        'Yadrykhinsky, V.'
      1        9        'Specker, E.'
      1       10        'Jaudzems, K.'
      1       11        'Miletić, T.'
      1       12        'Harmel, R.'
      1       13        'Gribbon, P.'
      1       14        'Schwalbe, H.'
      1       15        'Brenk, R.'
      1       16        'Jirgensons, A.'
      1       17        'Zaliani, A.'
      1       18        'Mestres, J.'
;

   #

pdbx_fraghub_investigation_screening_exp

The PDBX_FRAGHUB_INVESTIGATION_SCREENING_EXP category contains the data records for each experiment in a fragment screening series. This includes the experimental method used, a list of any fragment(s) present, the other contents in the sample, and whether any data generated from the experiment was deposited in an archive. An "instance" item also allows for the description of experiments with multiple fragment results. A URL link to experiment-level data files at an external resource may also be given.
_pdbx_fraghub_investigation_screening_exp.screening_exp_id Required
code
Description:
The value of _pdbx_fraghub_investigation_screening_exp.id must uniquely identify a record in the PDBX_FRAGHUB_INVESTIGATION_SCREENING_EXP list.
_pdbx_fraghub_investigation_screening_exp.instance_id Required
int
Description:
This value of _pdbx_fraghub_investigation_screening_exp.instance_id identifiers a specific data record, for a given experiment, in the PDBX_FRAGHUB_INVESTIGATION_SCREENING_EXP category. For example if a fragment is characterized by "Electron diffraction it will have two data records" to have as both hit ("On-site binding") and partial-hit ("Off-site binding").
_pdbx_fraghub_investigation_screening_exp.series_id Required
code
Description:
This data item is a pointer to _pdbx_fraghub_investigation_series.series_id in the PDBX_FRAGHUB_INVESTIGATION_SERIES category.
_pdbx_fraghub_investigation_screening_exp.campaign_id Required
code
Description:
This data item is a pointer to _pdbx_fraghub_investigation_campaign.campaign_id in the PDBX_FRAGHUB_INVESTIGATION_CAMPAIGN category.
_pdbx_fraghub_investigation_screening_exp.investigation_id Required
code
Description:
This data item is a pointer to _pdbx_investigation.id in the PDBX_INVESTIGATION category.
_pdbx_fraghub_investigation_screening_exp.sample_id Required
code
Description:
This data item is a pointer to _pdbx_investigation_sample.sample_id in the PDBX_INVESTIGATION_SAMPLE category. This identifer indicates the non-fragment screening components in the sample composition.
_pdbx_fraghub_investigation_screening_exp.frag_component_mix_id Required
int
Description:
This data item is a pointer to _pdbx_fraghub_investigation_frag_component_mix.id in the PDBX_FRAGHUB_INVESTIGATION_FRAG_COMPONENT_MIX category. This identifer will form a reference to an aggregated list (n=>1) of components derived from the Fragment Library.
_pdbx_fraghub_investigation_screening_exp.exp_acc Optional
code
Description:
An experiment-specific accession code.
_pdbx_fraghub_investigation_screening_exp.exp_method Required Enum
line
Description:
The experimental method used for characterisation of the experimental record.
Enumeration:
Value Description
DLS Dynamic Light Scattering
ELECTRON MICROSCOPY Electron Microscopy
EM CRYST Electron Crystallography
EPR Electron Paramagnetic Resonance
Fiber diffraction Fiber Diffraction
FRET Fluorescence Transfer
IR Infrared Spectroscopy
ITC Isothermal Titration Calorimetry
NEUTRON DIFFRACTION Neutron Diffraction
PREDICTION - Homology model Homology or comparative model based on existing templates
PREDICTION - Ab initio model Ab initio or template-free models
POWDER DIFFRACTION Powder Diffraction
SOLUTION NMR Solution NMR
SOLID-STATE NMR Solid-state NMR
SOLUTION SCATTERING Solution Scattering
SPR Surface Plasmon Resonance
X-RAY DIFFRACTION X-ray Diffraction
# (No description)
_pdbx_fraghub_investigation_screening_exp.exp_details Optional
text
Description:
A description of any experiment specific aspects.
_pdbx_fraghub_investigation_screening_exp.exp_external_url Optional
line
Description:
A URL link to investigation-level data at an external resource.
_pdbx_fraghub_investigation_screening_exp.data_deposited Optional
line
Description:
Indicate whether data was deposited for this experiment or not.
_pdbx_fraghub_investigation_screening_exp.archived_data_id Optional
int
Description:
This data item is a pointer to _pdbx_investigation_archived.data_id in the PDBX_INVESTIGATION_ARCHIVED_DATA category.
Examples +

Theoretical example. ;

loop_
_pdbx_fraghub_investigation_screening_exp.screening_exp_id
_pdbx_fraghub_investigation_screening_exp.series_id
_pdbx_fraghub_investigation_screening_exp.campaign_id
_pdbx_fraghub_investigation_screening_exp.investigation_id
_pdbx_fraghub_investigation_screening_exp.sample_id
_pdbx_fraghub_investigation_screening_exp.fragment_component_mix_id
_pdbx_fraghub_investigation_screening_exp.exp_acc
_pdbx_fraghub_investigation_screening_exp.exp_method
_pdbx_fraghub_investigation_screening_exp.exp_details
_pdbx_fraghub_investigation_screening_exp.exp_external_url
_pdbx_fraghub_investigation_screening_exp.data_deposited
_pdbx_fraghub_investigation_screening_exp.instance_id
_pdbx_fraghub_investigation_screening_exp.archived_data_id
_pdbx_fraghub_investigation_screening_exp.archive_db_acc
exp1   1 1   FH123   1 1   FH123/exp1   'X-RAY DIFFRACTION'   ? http://www.fraghub.org/fh123456/1    n  1    ?   
exp2   1 1   FH123   1 2   FH123/exp2   'X-RAY DIFFRACTION'   ? http://www.fraghub.org/fh123456/2    y  1    1   
exp3   1 1   FH123   1 3   FH123/exp3   'ELECTRON MICROSCOPY' ? http://www.fraghub.org/fh123456/3    y  1    2   
exp3   1 1   FH123   1 3   FH123/exp3   'ELECTRON MICROSCOPY' ? http://www.fraghub.org/fh123456/3    y  2    3   
exp4   1 1   FH123   1 4   FH123/exp4   'X-RAY DIFFRACTION'   ? http://www.fraghub.org/fh123456/4    n  1    ?   
exp5   1 1   FH123   2 5   FH123/exp5   'X-RAY DIFFRACTION'   ? http://www.fraghub.org/fh123456/5    n  1    ?   
exp6   1 1   FH123   2 6   FH123/exp6   'X-RAY DIFFRACTION'   ? http://www.fraghub.org/fh123456/6    n  1    ?   
exp7   1 1   FH123   2 7   FH123/exp7   'X-RAY DIFFRACTION'   ? http://www.fraghub.org/fh123456/7    n  1    ?   
exp8   1 1   FH123   2 8   FH123/exp8   'X-RAY DIFFRACTION'   ? http://www.fraghub.org/fh123456/8    n  1    ?
;

   #

pdbx_fraghub_investigation_screening_result

The PDBX_FRAGHUB_INVESTIGATION_SCREENING_RESULTS category relates experiment records to the any fragment-binding specific information. This includes the list of any fragment(s) present, the assessment of the result, how that assessment was made, and any depositor provided details. An 'result' item also allows for the description of experiments with multiple fragment results.
_pdbx_fraghub_investigation_screening_result.screening_exp_id Required
code
Description:
This data item is a pointer to _pdbx_fraghub_investigation_screening_exp.screening_exp_id in the PDBX_FRAGHUB_INVESTIGATION_SCREENING_EXP category. Each result listed in this category is thus linked to the experiment that generated the result. This id combined witn "result_id" gives each reported result a unique identifier.
_pdbx_fraghub_investigation_screening_result.result_id Required
int
Description:
This value of _pdbx_fraghub_investigation_screening_exp.result_id identifiers a specific data result record, for a given experiment, in the PDBX_FRAGHUB_INVESTIGATION_SCREENING_EXP category. For example if a fragment is observed in the same experiment / structure to have binding in different places ('On-site binding') and partial-hit ('Off-site binding') there would be a result_id = 1 and result_id = 2.
_pdbx_fraghub_investigation_screening_result.fraglib_component_id Optional
int
Description:
This data item is a pointer to _pdbx_fraghub_investigation_screen_fraglib_component.id in the PDBX_FRAGHUB_INVESTIGATION_FRAGLIB_COMPONENT category. This therefore identifies a specific fragment component within the library / libraries screened.
_pdbx_fraghub_investigation_screening_result.outcome Required Enum
code
Description:
The approximate assessment of the fragment binding event. This is to be provided at deposition.
Enumeration:
Value Description
hit .
miss .
partial-hit .
in-progress .
# (No description)
_pdbx_fraghub_investigation_screening_result.outcome_assessment Optional Enum
code
Description:
The method used for hit assessment of the fragment binding event.
Enumeration:
Value Description
automatic Binding assessed as part of the screening-facility's automated pipeline
refined Binding assessed after atomistic refinement
manual Binding assessed by direct human evaluation
in-progress Binding is still undergoing assessment
# (No description)
_pdbx_fraghub_investigation_screening_result.outcome_description Optional Enum
text
Description:
Simplified description of any specific fragment-binding aspects.
Enumeration:
Value Description
Unknown detail decription to be added
Off-site binding detail decription to be added
On-site binding detail decription to be added
Fragment unobserved detail decription to be added
Highest affinity hit detail decription to be added
No diffraction detail decription to be added
# (No description)
_pdbx_fraghub_investigation_screening_result.outcome_details Optional
text
Description:
Further details about the fragment-binding result.
Examples +

Theoretical example. ;

loop_
_pdbx_fraghub_investigation_screening_result.screening_exp_id
_pdbx_fraghub_investigation_screening_result.result_id
_pdbx_fraghub_investigation_screening_result.outcome
_pdbx_fraghub_investigation_screening_result.fraglib_component_id
_pdbx_fraghub_investigation_screening_result.outcome_assessment
_pdbx_fraghub_investigation_screening_result.outcome_description
_pdbx_fraghub_investigation_screening_result.outcome_details
exp1  1        miss           ?   automatic   Unknown                     ? 
exp2  1        partial-hit    2   automatic   "Off-site binding"          ? 
exp3  1        hit            3   manual      "On-site binding"           ? 
exp3  2        partial-hit    3   manual      "Off-site binding"          ? 
exp4  1        partial-hit    4   refined     "On-site binding"           ? 
exp5  1        hit            5   refined     "Highest affinity hit"      ? 
exp6  1        miss           ?   manual      "No diffraction"            ? 
exp7  1        miss           ?   manual      "No diffraction"            ? 
exp8  1        miss           ?   manual      "Fragment unobserved"       ?
;

   #

pdbx_fraghub_investigation_series

The PDBX_FRAGHUB_INVESTIGATION_SERIES category contains data pertinent to common sets (series) of experiments within an investigation. Multiple experimental series could exist for a given fragment screening investigation. The parameters that could defined a series in the category _pdbx_investigation_sample are as follows: - different sample composition, aka sample buffer, or partner protein present - different experimental method used - different fragment library used - different fragment library batch used The various details related to the identity of the fragment screening library used are defined.
_pdbx_fraghub_investigation_series.series_id Required
code
Description:
The value of _investigation_series.id must uniquely identify a record in the PDBX_FRAGHUB_INVESTIGATION_SERIES list.
_pdbx_fraghub_investigation_series.campaign_id Required
code
Description:
This data item is a pointer to pdbx_fraghub_investigation_campaign.campaign_id in the PDBX_FRAGHUB_INVESTIGATION_CAMPAIGN category.
_pdbx_fraghub_investigation_series.investigation_id Required
code
Description:
This data item is a pointer to _pdbx_investigation.id in the PDBX_INVESTIGATION category.
_pdbx_fraghub_investigation_series.fragment_lib Required Enum
code
Description:
The name of the fragment library used.
Enumeration:
Value Description
EUOPEN(EFSL) EU-OPENSCREEN, Fragment Library (EFSL)
EUOPEN(MiniFrags) EU-OPENSCREEN, MiniFrags
ASTEX(MiniFrags) MiniFrags, designed by Astex(TM) pharmaceuticals
York-3D_Frags Details
Cambridge-3D_Frags Details
Leeds-3D_Frags Details
UK-3D_Frags Details
DSi-Poised_Frags Diamond-SGC-iNEXT Poised Fragment Library
EmamineDLS_Frags Details
Fraglite_Frags Details
SpotXplorer_Frags Details
FragMAX_Frags Details
F2XEntry_Frags Details
3DFragConsortium_Frags Commercial; single vendor provided and/or designed
Analyticon_Frags Commercial; single vendor provided and/or designed
Asinex_Frags Commercial; single vendor provided and/or designed
Chembridge_Frags Commercial; single vendor provided and/or designed
Chemdiv_Frags Commercial; single vendor provided and/or designed
Edelris_Frags Commercial; single vendor provided and/or designed
Enamine_Frags Commercial; single vendor provided and/or designed
InFarmatik_Frags Commercial; single vendor provided and/or designed
Iota_Frags Commercial; single vendor provided and/or designed
Key Organics_Frags
Commercial; single vendor provided and/or designed Life
Chemicals_Frags Commercial; single vendor provided and/or designed
Maybridge_Frags Commercial; single vendor provided and/or designed
Maybridge1000_Frags Commercial; single vendor provided and/or designed
Otava_Frags Commercial; single vendor provided and/or designed
Prestwick_Frags Commercial; single vendor provided and/or designed
Timtec_Frags Commercial; single vendor provided and/or designed
Vitas-M_Frags Commercial; single vendor provided and/or designed
Zenobia_Frags Commercial; single vendor provided and/or designed
Other Customized / in-house fragment library
Unknown Library identity unknown
# (No description)
_pdbx_fraghub_investigation_series.fragment_lib_purchase_year Optional
int
Description:
The year that the fragment library was purchased.
Examples:
2022
_pdbx_fraghub_investigation_series.fragment_batch Optional
code
Description:
Any batch-specific identifier describing the exact version of the fragment library used.
_pdbx_fraghub_investigation_series.fragment_lib_identification_method Optional Enum
code
Description:
The method used to identify the fragment library used. The provenance for the name of the fragment library.
Enumeration:
Value Description
author Researcher who provided data confirmed the fragment libary identity.
manual_curation Reviewed by human curator, including examining publication associated with the research.
facility_curation Information provided from the facility where the experiment was performed.
automated_curation Script comparing chemicals from a set of known fragment libraries assigned most likely fragment library utilized.
other Undefined method.
unknown Unknown. Fragment library name may or may not be listed.
# (No description)
_pdbx_fraghub_investigation_series.fragment_lib_citation_id Optional
int
Description:
This data item is a pointer to pdbx_fraghub_investigation_fragment_lib_citation.id in the PDBX_FRAGHUB_INVESTIGATION_FRAGMENT_LIB_CITATION category. This category captures the first literature instance that describes the development and/or contents of a fragment library.
_pdbx_fraghub_investigation_series.frag_lib_details Optional
text
Description:
A description of any series-specific information.
Examples:
Fragment library designed by analysis of previous hits.
Examples + 
Theoretical example 1.
;
  
;

pdbx_investigation

The PDBX_INVESTIGATION category provides a information of an investigation associated with this file.
_pdbx_investigation.id Required
code
Description:
Uniquely identifies an investigation
Examples:
1
_pdbx_investigation.type Required Enum
line
Description:
Describes the type of investigation.
Examples:
Fragment Screening
Enumeration:
Value Description
Fragment Screening .
Crystallization Screening .
Other .
# (No description)
_pdbx_investigation.db Required Enum
text
Description:
Database for investigation. Defined categories. Other types to be determined at later date.
Enumeration:
Value Description
frag_hub Fragment screening investigation
other Customized investigation
# (No description)
_pdbx_investigation.project Optional
text
Description:
Another id; however not mandatory and with no child categories.
Examples:
fh123456
_pdbx_investigation.title Optional
text
Description:
A title for the data block. The author should attempt to convey the essence of the investigation archived in the CIF in the title, and to distinguish this investigation result from others.
_pdbx_investigation.details Optional
text
Description:
Additional details relevant to the investigation.
_pdbx_investigation.external_url Optional
line
Description:
A URL link to investigation-level data at an external resource.
Examples +

Example 1 ;

_pdbx_investigation.id            FH123
_pdbx_investigation.type          "Fragment Screening"
_pdbx_investigation.db            frag_hub
_pdbx_investigation.project       fh123456
_pdbx_investigation.title         "Frag Screen Investigation XYZ"
_pdbx_investigation.details       "Fragment screening project for Hemoglobin"
_pdbx_investigation.external_url  https://www.fragscreen-facility.org/123456789
;

   #

pdbx_investigation_archived_data

The PDBX_INVESTIGATION_ARCHIVED_DATA category contains the entries (PDB / EMDB / BMRB / etc) that are contained in the investigation.
_pdbx_investigation_archived_data.id Required
int
Description:
The value of _pdbx_investigation_archived_data.archived_data_id must uniquely identify a record in the PDBX_INVESTIGATION_ARCHIVED_DATA list.
_pdbx_investigation_archived_data.investigation_id Required
code
Description:
This data item is a pointer to _pdbx_investigation.id in the PDBX_INVESTIGATION category.
_pdbx_investigation_archived_data.archive_db_name Required Enum
code
Description:
The primary external resource where relevant experimental or processed data is archived.
Enumeration:
Value Description
AlphaFoldDB AlphaFoldDB
BMRB Biological Magnetic Resonance Bank
EMDB Electron Microscopy Data Bank
EMPIAR Electron Microscopy Public Image Archive
IRRMC Integrated Resource for Reproducibility in Macromolecular Crystallography
MA Model Archive
Other Other
PCDDB Protein Circular Dichroism Data Bank
PDB Protein Data Bank
PDB-Dev PDB-Dev
PubChem PubChem
SASBDB Small Angle Scattering Biological Data Bank
SBGRID SBGrid Consortium, Harvard Medical School
SWISS-MODEL SWISS-MODEL, SIB
Zenodo Zenodo, CERN
# (No description)
_pdbx_investigation_archived_data.archive_db_acc Optional
code
Description:
The specific cc code for the data, e.g. pdb ID 1ABC.
_pdbx_investigation_archived_data.archived_data_details Optional
text
Description:
A description of any experiment/arcived data specific aspects. This can potential be the data archive entry title. Potentially this entry title can be pulled into the system if the section is blank.
_pdbx_investigation_archived_data.archived_data_url Optional
line
Description:
A URL link to experiment-level data at an external resource.
_pdbx_investigation_archived_data.archived_data_doi Optional
line
Description:
A doi to experiment-level data at an external resource.
Examples +

Theoretical example. ;

_pdbx_investgation_archived_data.investigation_id 
_pdbx_investgation_archived_data.id 
_pdbx_investgation_archived_data.archive_db_name 
_pdbx_investgation_archived_data.archive_db_acc 
_pdbx_investgation_archived_data.archived_data_details 
_pdbx_investgation_archived_data.archived_url 
_pdbx_investgation_archived_data.archived_doi
FH123   1  'X-ray Diffraction'  PDB   1A3N 'DEOXY HUMAN HEMOGLOBIN'  https://www.wwpdb.org/pdb?id=pdb_00001a3n   10.2210/pdb1a3n/pdb
FH123   2  'X-ray Diffraction'  PDB   4NI0 'Quaternary R3 CO-liganded hemoglobin structure in complex with a thiol containing compound'  https://www.wwpdb.org/pdb?id=pdb_00004ni0   10.2210/pdb4ni0/pdb
;

   #

pdbx_investigation_entity_nonpoly

The PDBX_INVESTIGATION_ENTITY_NONPOLY category records information about the small molecules / non-polymers present in the sample and includes information such as name, molecular weight, and an INCHI descriptor. This can include sample buffer components, protein crystallization conditions, additatives, ligands that co-exist with protein (e.g. heme for hemoglobin), cryoprotectant agents, etc, etc.
_pdbx_investigation_entity_nonpoly.nonpoly_entity_id Required
int
Description:
The value of _pdbx_investigation_entity_nonpoly.entity_id must uniquely identify a record in the PDBX_INVESTIGATION_ENTITY_NONPOLY list.
_pdbx_investigation_entity_nonpoly.name Optional
text
Description:
The name (IUPAC or common) of the small molecule component.
Examples:
alanine
_pdbx_investigation_entity_nonpoly.chem_comp_id Optional
text
Description:
The Chemical Component Dictionary (CCD) code for the small molecule. In instances where codes are unknown or yet-to-be processed, "Z1Z" or "?" can be used as placeholders. Need to request "Z1Z" is not assigned a definition in wwPDB Chemical Component (CC) definition library.
_pdbx_investigation_entity_nonpoly.formula Optional
text
Description:
The formula for the chemical component. Formulae are written according to the following rules: (1) Only recognized element symbols may be used. (2) Each element symbol is followed by a 'count' number. A count of '1' may be omitted. (3) A space or parenthesis must separate each cluster of (element symbol + count), but in general parentheses are not used. (4) The order of elements depends on whether carbon is present or not. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts.
Examples:
C18 H19 N7 O8 S
_pdbx_investigation_entity_nonpoly.formula_weight Optional
float
Description:
Formula mass in daltons of the small molecule component.
_pdbx_investigation_entity_nonpoly.inchi_descriptor Optional
text
Description:
This InChI descriptor value for the small molecule component.
_pdbx_investigation_entity_nonpoly.inchi_descriptor_program Optional
line
Description:
This data item contains the name of the program or software library used to compute the InChI descriptor for the small molecule component.
_pdbx_investigation_entity_nonpoly.inchi_descriptor_program_version Optional
text
Description:
This data item contains the version of the program or software library used to compute the InChI descriptor for the small molecule component.
_pdbx_investigation_entity_nonpoly.inchikey_descriptor Required
text
Description:
This InChIKey descriptor descriptor value for the small molecule component.
_pdbx_investigation_entity_nonpoly.inchikey_descriptor_program Optional
line
Description:
This data item contains the name of the program or software library used to compute the InChIKey descriptor for the small molecule component.
_pdbx_investigation_entity_nonpoly.inchikey_descriptor_program_version Optional
text
Description:
This data item contains the version of the program or software library used to compute the InChIKey descriptor for the small molecule component.
_pdbx_investigation_entity_nonpoly.authors_smiles Optional
text
Description:
This SMILES descriptor for the small molecule component from authors. Alternatively, this is SMILES descriptor from records at a facilities where the investigation was performed.
_pdbx_investigation_entity_nonpoly.isomeric_smiles Optional
text
Description:
This SMILES descriptor for the small molecule component with information about configuration around double bonds and chirality.
_pdbx_investigation_entity_nonpoly.isomeric_smiles_program Optional
line
Description:
This data item contains the name of the program or library used to compute the SMILES descriptor for the small molecule component.
_pdbx_investigation_entity_nonpoly.isomeric_smiles_program_version Optional
text
Description:
This data item contains the version of the program or library used to compute the SMILES descriptor for the small molecule component.
_pdbx_investigation_entity_nonpoly.cas_identifier Optional
text
Description:
This Chemical Abstracts Service (CAS) identifier for the small molecule component.
Examples +

Theoretical example. ;

loop_
_pdbx_investigation_entity_nonpoly.nonpoly_entity_id 
_pdbx_investigation_entity_nonpoly.name                
_pdbx_investigation_entity_nonpoly.chem_comp_id
_pdbx_investigation_entity_nonpoly.formula 
_pdbx_investigation_entity_nonpoly.formula_weight 
_pdbx_investigation_entity_nonpoly.inchi_descriptor
_pdbx_investigation_entity_nonpoly.inchikey_descriptor
_pdbx_investigation_entity_nonpoly.cas_identifier
1 'Tris Buffer'        TRS 'C4 H12 N O3'   122.143 'InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1'                    LENZDBCJOHFCAS-UHFFFAOYSA-O          77-86-1
2 'MOPS Buffer'        MPO 'C7 H15 N O4 S' 209.263 'InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)'  DVLFYONBTKHTER-UHFFFAOYSA-N          1132-61-2
3 'DTT'                DTT 'C4 H10 O2 S2'  154.251 'InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1'            VHJLVAABSRFDPM-IMJSIDKUSA-N          3483-12-3
4 'CALCIUM ION'        CA   Ca              40.078 'InChI=1S/Ca/q+2'                                                         BHPQYMZQTOCNFJ-UHFFFAOYSA-N          ?
5 'MAGNESIUM ION'      MG   Mg              24.305 'InChI=1S/Mg/q+2'                                                         JLVVSXFLKOJNIY-UHFFFAOYSA-N          ?
6 'TRIETHYLENE GLYCOL' PGE 'C6 H14 O4'     150.173 'InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2'                      ZIBGPFATKBEMQZ-UHFFFAOYSA-N          ?
7  water               HOH 'H2 O'           18.015 'InChI=1S/H2O/h1H2'                                                       XLYOFNOQVPJJNP-UHFFFAOYSA-N          ?
#
;

   #

pdbx_investigation_entity_poly

The PDBX_INVESTIGATION_ENTITY_POLY category records information about the polymers used in the investigation such as polymer-type, one-letter sequence code, and any external DB accession.
_pdbx_investigation_entity_poly.poly_entity_id Required
int
Description:
The value of _pdbx_investigation_entity_poly.poly_entity_id must uniquely identify a record in the PDBX_INVESTIGATION_ENTITY_POLY list.
_pdbx_investigation_entity_poly.type Required Enum
ucode
Description:
Defines the type of the entity.
Enumeration:
Value Description
polypeptide(D) .
polypeptide(L) .
polydeoxyribonucleotide .
polyribonucleotide .
polydeoxyribonucleotide/polyribonucleotide hybrid .
cyclic-pseudo-peptide .
peptide nucleic acid .
other .
# (No description)
_pdbx_investigation_entity_poly.src_method Required Enum
ucode
Description:
Defines the production method for the entity.
Enumeration:
Value Description
man Entity isolated from a genetically manipulated source
nat Entity isolated from a natural source
syn Entity obtained synthetically
# (No description)
_pdbx_investigation_entity_poly.seq_one_letter_code Required
text
Description:
Sequence of protein or nucleic acid polymer in standard one-letter codes of amino acids or nucleotides. Non-standard amino acids/nucleotides are represented by their Chemical Component Dictionary (CCD) codes in parenthesis. Deoxynucleotides are represented by the specially-assigned 2-letter CCD codes in parenthesis, with 'D' prefix added to their ribonucleotide counterparts. A for Alanine or Adenosine-5'-monophosphate C for Cysteine or Cytidine-5'-monophosphate D for Aspartic acid E for Glutamic acid F for Phenylalanine G for Glycine or Guanosine-5'-monophosphate H for Histidine I for Isoleucine or Inosinic Acid L for Leucine K for Lysine M for Methionine N for Asparagine or Unknown ribonucleotide O for Pyrrolysine P for Proline Q for Glutamine R for Arginine S for Serine T for Threonine U for Selenocysteine or Uridine-5'-monophosphate V for Valine W for Tryptophan Y for Tyrosine (DA) for 2'-deoxyadenosine-5'-monophosphate (DC) for 2'-deoxycytidine-5'-monophosphate (DG) for 2'-deoxyguanosine-5'-monophosphate (DT) for Thymidine-5'-monophosphate (MSE) for Selenomethionine (SEP) for Phosphoserine (PTO) for Phosphothreonine (PTR) for Phosphotyrosine (PCA) for Pyroglutamic acid (UNK) for Unknown amino acid (ACE) for Acetylation cap (NH2) for Amidation cap
Examples:
(MSE)SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD
_pdbx_investigation_entity_poly.ref_db_name Optional Enum
code
Description:
The external resource where reference sequence information is stored.
Enumeration:
Value Description
GB Genbank
UNP UniProt
# (No description)
_pdbx_investigation_entity_poly.ref_db_acc Optional
code
Description:
The accession code for the related reference information at the relevant external sequence resource.
_pdbx_investigation_entity_poly.ref_db_code Optional
code
Description:
More related reference information, for example an additional identifier for ref_db_name and ref_db_acc. However, this additional identifier may not be unchanged between database releases (aka it is not a stable_identifier and thus it is not enough to be the only identifier).
Examples +

Theoretical example. ;

loop_
_pdbx_investigation_entity_poly.poly_entity_id 
_pdbx_investigation_entity_poly.auth_asym_id 
_pdbx_investigation_entity_poly.one_letter_code 
_pdbx_investigation_entity_poly.db_name 
_pdbx_investigation_entity_poly.db_acc 
_pdbx_investigation_entity_poly.db_code 
1  polypeptide(L)   man  MVHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH  UNP   P68871   HBB_HUMAN
2  polypeptide(L)   man  MVLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR       UNP   P69905   HBA_HUMAN
;

   #

pdbx_investigation_focus

The PDBX_INVESTIGATION_FOCUS category contains top level data for the investigation. This catogory is designed to capture the focus / commonality between the set of experiments.
_pdbx_investigation_focus.investigation_id Required
code
Description:
This data item is a pointer to _pdbx_investigation.id in the PDBX_INVESTIGATION category.
_pdbx_investigation_focus.key_component_name Optional
text
Description:
A textual description of the macromolecular target.
_pdbx_investigation_focus.component_id Required
code
Description:
The value of _pdbx_investigation_focus.component_id must uniquely identify a record in the PDBX_INVESTIGATION_FOCUS list.
_pdbx_investigation_focus.comp_ref_db_acc Optional
code
Description:
The accession code for the related reference information at the relevant external sequence resource.
_pdbx_investigation_focus.comp_ref_db_name Optional Enum
code
Description:
The external resource where reference sequence information is stored.
Enumeration:
Value Description
GB Genbank
UNP UniProt
# (No description)
_pdbx_investigation_focus.comp_ref_db_code Optional
code
Description:
More related reference information, for example an additional identifier for db and db_acc. However, this additional identifier may not be unchanged between database releases (aka it is not a stable_identifier and thus it is not enough to be the only identifier).
Examples +

Theoretical example. ;

_pdbx_investigation_focus.investigation_id 
_pdbx_investigation_focus.key_component_name
_pdbx_investigation_focus.component_id  
_pdbx_investigation_focus.comp_ref_db_acc 
_pdbx_investigation_focus.comp_ref_db_name 
_pdbx_investigation_focus.comp_ref_db_code
FH123   Hemoglobin1    1  P68871  UNP  HBB_HUMAN
FH123   Hemoglobin2    2  P69905  UNP  HBA_HUMAN
;

   #

pdbx_investigation_nonpoly_descript

The PDBX_INVESTIGATION_NONPOLY_DESCRIPT category describes the chemical components in the protein sample or crystallization conditions. It provides a mechanism to assign distinct combinations of small molecules (n=>1) a unique singular identifier. For example if there are two crystal condition, id 1 corresponse to one buffer, precipitant, additive combination, whereas id 2 is a different combination. The small molecules in the comnbination will be referred to via their entity_id as defined in the PDBX_INVESTIGATION_ENTITY_NONPOLY category.
_pdbx_investigation_nonpoly_descript.id Required
int
Description:
The value of _pdbx_investigation_nonpoly_descript.id must identify a distinct combination of small molecule components used in one or more experiments.
_pdbx_investigation_nonpoly_descript.nonpoly_entity_id Required
int
Description:
This data item is a pointer to _pdbx_investigation_entity_nonpoly.entity_id in the PDBX_INVESTIGATION_ENTITY_NONPOLY category. This identifer will therefore provide reference to a singular small molecule.
Examples +

Theoretical example. ;

loop_
_pdbx_investigation_nonpoly_descript.id
_pdbx_investigation_nonpoly_descript.nonpoly_entity_id
1 1
1 4
1 5
1 6 
1 7
2 2
2 4
2 5
2 6
2 7
3 2
3 3
3 4
3 5
3 6
3 7
4 1
4 3
4 4
4 5
4 6
4 7
#
;

   #

pdbx_investigation_poly_descript

The PDBX_INVESTIGATION_POLY_DESCRIPT category provides a mechanism to assign distinct combinations of polymers (n=>1) a unique singular identifier. Polymers will be referred to via their entity_id as defined in the PDBX_INVESTIGATION_POLY_DESCRIPT category.
_pdbx_investigation_poly_descript.id Required
int
Description:
The value of _pdbx_investigation_poly_descript.id must identify a distinct combination of polymer components used in one or more experiments.
_pdbx_investigation_poly_descript.poly_entity_id Required
int
Description:
This data item is a pointer to _pdbx_investigation_poly_descript.poly_entity_id in the PDBX_INVESTIGATION_POLY_DESCRIPT category. This identifer will therefore provide reference to a singular polymer entity.
Examples +

Theoretical example. ;

loop_
_pdbx_investigation_poly_descript.id
_pdbx_investigation_poly_descript.poly_entity_id
1 1
1 2
#
;

   #

pdbx_investigation_sample

The PDBX_INVESTIGATION_SAMPLE category contains the description of sample that was common for a series of experiments. Each record is an aggregation of polymers and non-polymers.
_pdbx_investigation_sample.sample_id Required
code
Description:
The value of _pdbx_investigation_sample.sample_id must uniquely identify a record in the PDBX_INVESTIGATION_SAMPLE list.
_pdbx_investigation_sample.investigation_id Required
code
Description:
This data item is a pointer to _pdbx_investigation.id in the PDBX_INVESTIGATION category.
_pdbx_investigation_sample.poly_descript_id Required
int
Description:
This data item is a pointer to _pdbx_investigation_poly_descript.id in the PDBX_INVESTIGATION_POLY_DESCRIPT category. This identifer will form a reference to an aggregated list (n=>1) of macromolecular sample components.
_pdbx_investigation_sample.nonpoly_descript_id Optional
int
Description:
This data item is a pointer to _pdbx_investigation_nonpoly_descript.id in the PDBX_INVESTIGATION_NONPOLY_DESCRIPT category. This identifer will form a reference to an aggregated list (n=>1) of small molecule sample components. These "small molecules" are those which are not classes as polymers or compounds (or those directly derived from) the fragment library. If an experiment has an associated PDB entry - these non-polymers do not have to be modelled. However they should be described as a sample component.
Examples +

Theoretical example 1. ;

loop_
_pdbx_investigation_sample.sample_id
_pdbx_investigation_sample.investigation_id
_pdbx_investigation_sample.poly_descript_id
_pdbx_investigation_sample.nonpoly_descript_id
1  1     1   1 
2  1     1   2 
3  1     2   3 
4  1     3   4
;

   #

pdbx_investigation_status

These are internal records to keep track of data processing and status of the investigation.
_pdbx_investigation_status.status_code Required Enum
code
Description:
Code for status of file.
Examples:
REL
Enumeration:
Value Description
PROC To be processed
WAIT Processing started, waiting for author input to continue processing
REL Released
HOLD On hold until yyyy-mm-dd
HPUB On hold until publication
OBS Entry has been obsoleted and replaced by another entry
WDRN Deposition has been withdrawn
AUTH Processed, waiting for author review and approval
POLC Processing, waiting for a policy decision
REPL Author has new campaign to be incorporated
AUCO Author has modified campaign details
TRSF Entry transferred to another data repository
RMVD Entry has been removed
# (No description)
AUTH .
HOLD .
HPUB .
OBS .
POLC .
PROC .
REL .
REPL .
RMVD .
WAIT .
WDRN .
TRSF .
_pdbx_investigation_status.author_release_status_code Optional Enum
code
Description:
The release status authorized by the depositor.
Enumeration:
Value Description
REL Release
HOLD On hold until yyyy-mm-dd
HPUB On hold until publication
REFI Re-refined entry
OBS Entry has been obsoleted and replaced by another entry
WDRN Entry has been withdrawn
# (No description)
HOLD .
HPUB .
REL .
_pdbx_investigation_status.dep_release_investigation Optional Enum
line
Description:
Choose the manner in which you would like the atomic coordinates for this deposition to be rele
Enumeration:
Value Description
RELEASE NOW Release immediately
HOLD FOR PUBLICATION Hold until primary citation is published
HOLD FOR 4 WEEKS Hold for 4 weeks
HOLD FOR 6 WEEKS Hold for 6 weeks
HOLD FOR 8 WEEKS Hold for 8 weeks
HOLD FOR 6 MONTHS Hold for 6 months
HOLD FOR 1 YEAR Hold for 1 year
# (No description)
_pdbx_investigation_status.recvd_initial_deposition_date Optional
yyyy
Description:
The date of initial deposition. (The first message for deposition has been received.)
Examples:
1983-02-21
_pdbx_investigation_status.date_accepted_terms_and_conditions Optional
yyyy
Description:
The date on which the depositor accepted the PDB terms and conditions.
Examples:
2021-09-13
Examples + 
_pdbx_investigation_status.investigation_id                     PDBI_123
     _pdbx_investigation_status.status_code                          HPUB
     _pdbx_investigation_status.dep_release_investigation            "HOLD FOR PUBLICATION"
     _pdbx_investigation_status.author_release_status_code           HPUB
     _pdbx_investigation_status.recvd_initial_deposition_date        2021-12-10
     _pdbx_investigation_status.date_accepted_terms_and_conditions   2021-12-10
;

   #