PAIREF：也可用于 Phenix 用户的配对精修。
PAIREF: paired refinement also for Phenix users.
机构信息
Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University in Prague, Břehová 7, 115 19 Prague 1, Czech Republic.
University of Konstanz, Box M647, 78457 Konstanz, Germany.
出版信息
Acta Crystallogr F Struct Biol Commun. 2021 Jul 1;77(Pt 7):226-229. doi: 10.1107/S2053230X21006129. Epub 2021 Jun 29.
Abstract
In macromolecular crystallography, paired refinement is generally accepted to be the optimal approach for the determination of the high-resolution cutoff. The software tool PAIREF provides automation of the protocol and associated analysis. Support for phenix.refine as a refinement engine has recently been implemented in the program. This feature is presented here using previously published data for thermolysin. The results demonstrate the importance of the complete cross-validation procedure to obtain a thorough and unbiased insight into the quality of high-resolution data.
摘要
在大分子晶体学中，配对精修通常被认为是确定高分辨率截止值的最佳方法。软件工具 PAIREF 提供了该协议的自动化和相关分析。最近，该程序中实现了对 phenix.refine 作为精修引擎的支持。本文使用先前发布的嗜热菌蛋白酶数据介绍了这一特性。结果表明，完整的交叉验证过程对于全面、无偏地了解高分辨率数据的质量非常重要。
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