Paired refinement under the control of PAIREF
Paired refinement under the control of PAIREF
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DOI：
10.1107/s2052252520005916
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发表时间：
2020-07-01
期刊：
影响因子：
3.9
通讯作者：
Kolenko, Petr
中科院分区：
文献类型：
--
作者：
Maly, Martin;Diederichs, Kay;Kolenko, Petr
晶体分辨率是衍射数据的一个关键特征，也是实验人员在数据评估中必须做出的第一个决定之一。高分辨率截止值测定的保守方法仅基于应用于处理的X射线衍射数据的许多标准。然而，比任意截止值弱的高分辨率数据仍然可以改善电子密度图和精细结构模型。因此，应通过配对细化方案分析分辨率壳层反射的影响，该分辨率壳层高于先前在保守结构细化中使用的分辨率壳层。为此，开发了一个名为PAIREF的工具，以提供该协议的自动化。作为一个新的功能，一个完整的交叉验证程序也已实施。在这里，该程序的设计，使用和控制进行了描述，并在六个数据集上演示了其应用。结果表明，包含超出常规标准的高分辨率数据可以导致更准确的结构模型。
Crystallographic resolution is a key characteristic of diffraction data and represents one of the first decisions an experimenter has to make in data evaluation. Conservative approaches to the high-resolution cutoff determination are based on a number of criteria applied to the processed X-ray diffraction data only. However, high-resolution data that are weaker than arbitrary cutoffs can still result in the improvement of electron-density maps and refined structure models. Therefore, the impact of reflections from resolution shells higher than those previously used in conservative structure refinement should be analysed by the paired refinement protocol. For this purpose, a tool called PAIREF was developed to provide automation of this protocol. As a new feature, a complete cross-validation procedure has also been implemented. Here, the design, usage and control of the program are described, and its application is demonstrated on six data sets. The results prove that the inclusion of high-resolution data beyond the conventional criteria can lead to more accurate structure models.