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DIALS 软件包中的衍射数据缩放:多晶体缩放的算法和新方法。

Scaling diffraction data in the DIALS software package: algorithms and new approaches for multi-crystal scaling.

机构信息

Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom.

STFC, Rutherford Appleton Laboratory, Didcot OX11 0FA, United Kingdom.

出版信息

Acta Crystallogr D Struct Biol. 2020 Apr 1;76(Pt 4):385-399. doi: 10.1107/S2059798320003198. Epub 2020 Mar 31.

Abstract

In processing X-ray diffraction data, the intensities obtained from integration of the diffraction images must be corrected for experimental effects in order to place all intensities on a common scale both within and between data collections. Scaling corrects for effects such as changes in sample illumination, absorption and, to some extent, global radiation damage that cause the measured intensities of symmetry-equivalent observations to differ throughout a data set. This necessarily requires a prior evaluation of the point-group symmetry of the crystal. This paper describes and evaluates the scaling algorithms implemented within the DIALS data-processing package and demonstrates the effectiveness and key features of the implementation on example macromolecular crystallographic rotation data. In particular, the scaling algorithms enable new workflows for the scaling of multi-crystal or multi-sweep data sets, providing the analysis required to support current trends towards collecting data from ever-smaller samples. In addition, the implementation of a free-set validation method is discussed, which allows the quantification of the suitability of scaling-model and algorithm choices.

摘要

在处理 X 射线衍射数据时,必须对积分衍射图像获得的强度进行实验效应校正,以便在数据采集内和数据采集之间将所有强度置于共同的标度上。定标可校正样品照明变化、吸收等影响,在某种程度上还可校正全局辐射损伤,这些影响会导致在整个数据集内,对称等效观测的测量强度不同。这必然需要对晶体的点群对称性进行预先评估。本文描述并评估了 DIALS 数据处理包中实现的定标算法,并通过示例大分子晶体学旋转数据演示了该实现的有效性和关键特征。特别是,这些定标算法能够为多晶体或多扫描数据集的定标提供新的工作流程,为支持目前从越来越小的样品收集数据的趋势提供所需的分析。此外,还讨论了实现自由集验证方法,该方法允许量化定标模型和算法选择的适用性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ad1a/7137103/79d389cd1c64/d-76-00385-fig1.jpg

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