IHMCIF: An Extension of the PDBx/mmCIF Data Standard for Integrative Structure Determination Methods

• DOI: 10.1016/j.jmb.2024.168546
• Publication Date: 2024-03-18T16:20:36Z
• Authors: Brinda Vallat; Benjamin M. Webb; John D. Westbrook; Thomas D. Goddard; Christian A. Hanke; Andrea Graziadei; Ezra Peisach; Arthur Zalevsky; Jared Sagendorf; Hongsuda Tangmuna...; Serban Voinea; Monica Sekharan; Jian Yu; Alexander A.M.J.J...; Frank DiMaio; Gerhard Hummer; Jens Meiler; Emad Tajkhorshid; Thomas E. Ferrin; Catherine L. Lawson; Alexander Leitner; Juri Rappsilber; Claus A.M. Seidel; Cy M. Jeffries; Stephen K. Burley; Jeffrey C. Hoch; Genji Kurisu; Kyle Morris; Ardan Patwardhan; Sameer Velankar; Torsten Schwede; Jill Trewhella; Carl Kesselman; Helen M. Berman; Andrej Sali
• Keywords: Protein Data Bank; Representation

IHMCIF (github.com/ihmwg/IHMCIF) is a data information framework that supports archiving and disseminating macromolecular structures determined by integrative or hybrid modeling (IHM), making them Findable, Accessible, Interoperable, Reusable (FAIR). an extension of the Protein Data Bank Exchange/macromolecular Crystallographic Information Framework (PDBx/mmCIF) serves as for (PDB) to archive experimentally atomic biological macromolecules their complexes with one another small molecule ligands (e.g., enzyme cofactors drugs). foundational standard PDB-Dev prototype system, developed structures. It utilizes flexible representation describe span multiple spatiotemporal scales structural states definitions restraints from variety experimental methods contributing biology. The was created benefit considerable community input recommendations gathered Worldwide (wwPDB) Task Force Integrative Hybrid Methods (wwpdb.org/task/hybrid). Herein, we development support evolving methodologies ongoing advancements in Ultimately, will facilitate unification tools PDB so can be archived disseminated through PDB.