An introduction to data reduction: space-group determination, scaling and intensity statistics.
An introduction to data reduction: space-group determination, scaling and intensity statistics.
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DOI：
10.1107/s090744491003982x
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发表时间：
2011-04
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通讯作者：
Evans PR
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作者：
Evans PR
如何在CCP4套件中运行数据简化程序的摘要。本文介绍了如何通过CCP4图形界面ccp4i运行CCP4数据简化程序（SCALA、POINTLESS和CTRUNCATE），并指出了需要考虑的一些问题，同时给出了一些实例。它包括确定衍射数据的点群对称性（劳厄群），这是随后的缩放步骤所需的，检查系统缺失，这在许多情况下将允许推断空间群，当有替代方案时将多个数据集放在一个共同的索引系统上，缩放步骤本身，这产生了一个大的数据质量指标集，|F|从强度和最后强度统计的检查来检测晶体病理，例如孪生。附录概述了程序POINTLESS用于分配可能的劳厄和空间群的概率的评分方案。
A summary of how to run the data-reduction programs in the CCP4 suite. This paper presents an overview of how to run the CCP4 programs for data reduction (SCALA, POINTLESS and CTRUNCATE) through the CCP4 graphical interface ccp4i and points out some issues that need to be considered, together with a few examples. It covers determination of the point-group symmetry of the diffraction data (the Laue group), which is required for the subsequent scaling step, examination of systematic absences, which in many cases will allow inference of the space group, putting multiple data sets on a common indexing system when there are alternatives, the scaling step itself, which produces a large set of data-quality indicators, estimation of |F| from intensity and finally examination of intensity statistics to detect crystal pathologies such as twinning. An appendix outlines the scoring schemes used by the program POINTLESS to assign probabilities to possible Laue and space groups.