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Iron–sulfur clusters have no right angles
Author(s) -
Moriarty Nigel W.,
Adams Paul D.
Publication year - 2019
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 7.374
H-Index - 138
ISSN - 2059-7983
DOI - 10.1107/s205979831801519x
Subject(s) - crystallography , cluster (spacecraft) , sulfur , cubane , low resolution , chemistry , macromolecule , computer science , materials science , high resolution , crystal structure , biochemistry , geology , organic chemistry , programming language , remote sensing
Accurate geometric restraints are vital in the automation of macromolecular crystallographic structure refinement. A set of restraints for the Fe 4 S 4 cubane‐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 Fe 4 S 4 : 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 Fe 4 S 4 ‐containing proteins.