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MolProbity: all-atom structure validation for macromolecular crystallography.

作者信息

Chen Vincent B, Arendall W Bryan, Headd Jeffrey J, Keedy Daniel A, Immormino Robert M, Kapral Gary J, Murray Laura W, Richardson Jane S, Richardson David C

机构信息

Department of Biochemistry, Duke University, Durham, NC 27710, USA.

出版信息

Acta Crystallogr D Biol Crystallogr. 2010 Jan;66(Pt 1):12-21. doi: 10.1107/S0907444909042073. Epub 2009 Dec 21.


DOI:10.1107/S0907444909042073
PMID:20057044
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2803126/
Abstract

MolProbity is a structure-validation web service that provides broad-spectrum solidly based evaluation of model quality at both the global and local levels for both proteins and nucleic acids. It relies heavily on the power and sensitivity provided by optimized hydrogen placement and all-atom contact analysis, complemented by updated versions of covalent-geometry and torsion-angle criteria. Some of the local corrections can be performed automatically in MolProbity and all of the diagnostics are presented in chart and graphical forms that help guide manual rebuilding. X-ray crystallography provides a wealth of biologically important molecular data in the form of atomic three-dimensional structures of proteins, nucleic acids and increasingly large complexes in multiple forms and states. Advances in automation, in everything from crystallization to data collection to phasing to model building to refinement, have made solving a structure using crystallography easier than ever. However, despite these improvements, local errors that can affect biological interpretation are widespread at low resolution and even high-resolution structures nearly all contain at least a few local errors such as Ramachandran outliers, flipped branched protein side chains and incorrect sugar puckers. It is critical both for the crystallographer and for the end user that there are easy and reliable methods to diagnose and correct these sorts of errors in structures. MolProbity is the authors' contribution to helping solve this problem and this article reviews its general capabilities, reports on recent enhancements and usage, and presents evidence that the resulting improvements are now beneficially affecting the global database.

摘要

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本文引用的文献

[1]
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Protein Sci. 2009-11

[2]
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Curr Opin Struct Biol. 2009-10

[3]
Autofix for backward-fit sidechains: using MolProbity and real-space refinement to put misfits in their place.

J Struct Funct Genomics. 2009-3

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