Scaling diffraction data in the DIALS software package: algorithms and new approaches for multi-crystal scaling
Scaling diffraction data in the DIALS software package: algorithms and new approaches for multi-crystal scaling
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DOI：
10.1107/s2059798320003198
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发表时间：
2020-04-01
影响因子：
2.2
通讯作者：
Evans, Gwyndaf
中科院分区：
文献类型：
--
作者：
Beilsten-Edmands, James;Winter, Graeme;Evans, Gwyndaf
在处理X射线衍射数据时，必须校正从衍射图像的集成中获得的强度，以获得实验效果，以便将所有强度都放在数据集合之间和数据集合之间的共同尺度上。缩放纠正效果，例如样品照明，吸收以及在某种程度上导致对称性等效观察的强度在整个数据集中有所不同的全球辐射损伤。这必然需要先事先评估晶体的点组对称性。本文介绍并评估了在拨号数据处理软件包中实现的缩放算法，并在示例上演示了实现的有效性和关键特征，例如大分子晶体学旋转数据。特别是，缩放算法为多晶体或多扫描数据集的缩放范围提供了新的工作流程，提供了支持当前趋势的分析，以收集来自越来越小的样本的数据。此外，讨论了一种自由设定验证方法的实现，该方法允许量化标准模型和算法选择的适用性。
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.