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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >MolProbity: all-atom structure validation for macromolecular crystallography
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MolProbity: all-atom structure validation for macromolecular crystallography

机译：MolProbity:所有原子结构验证大分子晶体学

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摘要

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.
机译：MolProbity结构验证web服务提供广谱的坚实的基础质量在全球的评价模型和地方水平对蛋白质和核酸酸。灵敏度优化提供的氢位置和所有原子接触分析,补充的更新版本covalent-geometry和扭转角标准。可以执行一些当地的修正自动在MolProbity和所有的诊断提出了图表和图形形式,帮助指导手册重建。晶体学提供了一个丰富的生物重要的分子数据的原子三维结构的蛋白质,核酸酸和越来越大的复合体多种形式和状态。自动化,从结晶收集数据进行模型构建细化,解决结构使用晶体学变得比以往任何时候都更容易。尽管这些改进,本地错误影响生物解释普遍存在在低分辨率和高分辨率结构几乎所有包含至少几拉马钱德兰等当地错误异常值,了蛋白质侧链和支不正确的糖起皱。晶体学家和最终用户有简单和可靠的诊断方法在结构并纠正这些错误。MolProbity是作者的贡献帮助解决这个问题,这篇文章评审一般能力,报告最近的增强和用法,和礼物结果改进现在的证据有利的方面是影响全球数据库。

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