PAIREF: paired refinement also for Phenix users,Acta Crystallographica Section F

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PAIREF: paired refinement also for Phenix users
Acta Crystallographica Section F ( IF 1.1 ) Pub Date : 2021-06-29 , DOI: 10.1107/s2053230x21006129
Martin Malý ₁ , Kay Diederichs ₂ , Jan Dohnálek ₃ , Petr Kolenko ₁

Affiliation

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.

中文翻译：

PAIREF：也适用于 Phoenix 用户的配对优化

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提供协议和相关分析的自动化。该程序最近实现了对phenix.refine作为优化引擎的支持。此处使用先前发布的嗜热菌蛋白酶数据来展示此功能。结果证明了完整的交叉验证程序对于全面、公正地了解高分辨率数据的质量的重要性。

更新日期：2021-07-01

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