Iron–sulfur clusters have no right angles

Moriarty, Nigel W.; Adams, Paul D.

doi:10.1107/S205979831801519X

Iron–sulfur clusters have no right angles

Journal Article · Fri Jan 04 00:00:00 EST 2019 · Acta Crystallographica. Section D. Structural Biology

DOI:https://doi.org/10.1107/S205979831801519X· OSTI ID:1489724

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Accurate geometric restraints are vital in the automation of macromolecular crystallographic structure refinement. A set of restraints for the Fe₄S₄cubane-type cluster was created using the Cambridge Structural Database (CSD) and high-resolution structures from the Protein Data Bank. Geometries from each source were compared and pairs of refinements were performed to validate these new restraints. In addition to the restraints internal to the cluster, the CSD was mined to generate bond and angle restraints to be applied to the most common linking motif for Fe₄S₄: coordination of the four Fe atoms to the side-chain sulfurs of four cysteine residues. Furthermore, computational tools were developed to assist researchers when refining Fe₄S₄-containing proteins.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: National Institutes of Health (NIH); USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1489724

Alternate ID(s):: OSTI ID: 1580354

Journal Information:: Acta Crystallographica. Section D. Structural Biology, Journal Name: Acta Crystallographica. Section D. Structural Biology Journal Issue: 1 Vol. 75; ISSN 2059-7983; ISSN ACSDAD

Publisher:: IUCrCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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59 BASIC BIOLOGICAL SCIENCES
iron–sulfur clusters
macromolecular refinement
restraints

Iron–sulfur clusters have no right angles

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