Iron-sulfur clusters have no right angles

被引：15
作者：
Moriarty, Nigel W. [1 ]
Adams, Paul D. [1 ,2 ]
机构：
[1] Lawrence Berkeley Natl Lab, Mol Biosci & Integrated Bioimaging, Berkeley, CA 94720 USA
[2] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA
来源：
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY | 2019年 / 75卷
基金：
美国国家卫生研究院;
关键词：
macromolecular refinement; iron-sulfur clusters; restraints; PROTEIN; DICTIONARY; FEATURES;
D O I：
10.1107/S205979831801519X
中图分类号：
Q5 [生物化学];
学科分类号：
071010 ; 081704 ;
摘要：
Accurate geometric restraints are vital in the automation of macromolecular crystallographic structure refinement. A set of restraints for the Fe4S4 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 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.
引用
收藏
页码：16 / 20
页数：5
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