TY  - JOUR
A1  - Vallat, Brinda
A1  - Webb, Benjamin M.
A1  - Westbrook, John D.
A1  - Goddard, Thomas D.
A1  - Hanke, Christian Alexander
A1  - Graziadei, Andrea
A1  - Peisach, Ezra
A1  - Zalevsky, Arthur
A1  - Sagendorf, Jared
A1  - Tangmunarunkit, Hongsuda
A1  - Voinea, Serban
A1  - Sekharan, Monica
A1  - Yu, Jian
A1  - Bonvin, Alexander M. J. J.
A1  - DiMaio, Frank
A1  - Hummer, Gerhard
A1  - Meiler, Jens
A1  - Tajkhorshid, Emad
A1  - Ferrin, Thomas E.
A1  - Lawson, Catherine L.
A1  - Leitner, Alexander
A1  - Rappsilber, Juri
A1  - Seidel, Claus
A1  - Jeffries, Cy M.
A1  - Burley, Stephen K.
A1  - Hoch, Jeffrey C.
A1  - Kurisu, Genji
A1  - Morris, Kyle
A1  - Patwardhan, Ardan
A1  - Velankar, Sameer
A1  - Schwede, Torsten
A1  - Trewhella, Jill
A1  - Kesselman, Carl
A1  - Berman, Helen M.
A1  - Sali, Andrej
T1  - IHMCIF: an extension of the PDBx/mmCIF data standard for integrative structure determination methods
T2  - Journal of molecular biology
N2  - IHMCIF (github.com/ihmwg/IHMCIF) is a data information framework that supports archiving and disseminating macromolecular structures determined by integrative or hybrid modeling (IHM), and making them Findable, Accessible, Interoperable, and Reusable (FAIR). IHMCIF is an extension of the Protein Data Bank Exchange/macromolecular Crystallographic Information Framework (PDBx/mmCIF) that serves as the framework for the Protein Data Bank (PDB) to archive experimentally determined atomic structures of biological macromolecules and their complexes with one another and small molecule ligands (e.g., enzyme cofactors and drugs). IHMCIF serves as the foundational data standard for the PDB-Dev prototype system, developed for archiving and disseminating integrative structures. It utilizes a flexible data representation to describe integrative structures that span multiple spatiotemporal scales and structural states with definitions for restraints from a variety of experimental methods contributing to integrative structural biology. The IHMCIF extension was created with the benefit of considerable community input and recommendations gathered by the Worldwide Protein Data Bank (wwPDB) Task Force for Integrative or Hybrid Methods (wwpdb.org/task/hybrid). Herein, we describe the development of IHMCIF to support evolving methodologies and ongoing advancements in integrative structural biology. Ultimately, IHMCIF will facilitate the unification of PDB-Dev data and tools with the PDB archive so that integrative structures can be archived and disseminated through PDB.
KW  - IHMCIF
KW  - PDBx/mmCIF
KW  - Data Standard
KW  - Open Access
KW  - Worldwide Protein Data Bank
KW  - wwPDB
KW  - Integrative Modeling
KW  - PDB-Dev
Y1  - 2024
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/83466
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-834665
SN  - 0022-2836
VL  - 2024
IS  - 168546, In Press, Journal Pre-proof
PB  - Elsevier
CY  - Amsterdam
ER  -