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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >Evaluation of phase accuracy via topological and geometrical analysis of electron-density maps
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Evaluation of phase accuracy via topological and geometrical analysis of electron-density maps

机译：通过拓扑和精度评价阶段几何分析电子密度地图

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摘要

An empirical function is developed to measure the protein-like character of electron-density maps. The function is based upon a systematic analysis of numerous local and global map properties or descriptors. Local descriptors measure the occurrence throughout the unit cell of unique patterns on various defined templates, while global descriptors enumerate topological characteristics that define the connectivity and complexity of electron-density isosurfaces. We examine how these quantitative descriptors vary as error is introduced into the phase sets used to generate maps. Informative descriptors are combined in an optimal fashion to arrive at a predictive function. When the topological and geometrical analysis is applied to protein maps generated from phase sets with varying amounts of error, the function is able to estimate changes in average phase error with an accuracy of better than 10°. Additionally, when used to monitor maps generated with experimental phases from different heavy-atom models, the analysis clearly distinguishes between the correct heavy-atom substructure solution and incorrect heavy-atom solutions. The function is also evaluated as a tool to monitor changes in map quality and phase error before and after density-modification procedures.
机译：实证函数是发达的测量蛋白质像电子密度的地图。函数是基于一个系统的分析许多当地和全球地图属性或描述符。发生在独特的晶胞模式定义在不同的模板,而全局描述符列举拓扑定义连接和特征复杂的电子密度等值面。检查这些定量描述符是不同的当误差引入的相位设置使用生成的地图。结合最优的方式达成预测功能。几何分析是应用于蛋白质地图产生阶段设置不同数量的错误,能够估计变化的函数平均相位误差的精度更好比10°。从不同的生成与实验阶段重原子模型,分析清楚区分正确的重原子子结构和错误的重原子的解决方案解决方案。工具来监控地图质量的变化和相位错误density-modification之前和之后程序。

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