整合、缩放、空间群确定及后续精修。
Integration, scaling, space-group assignment and post-refinement.
作者信息
Kabsch Wolfgang
机构信息
Max-Planck-Institut für Medizinische Forschung, Abteilung Biophysik, Jahnstrasse 29, 69120 Heidelberg, Germany.
出版信息
Acta Crystallogr D Biol Crystallogr. 2010 Feb;66(Pt 2):133-44. doi: 10.1107/S0907444909047374. Epub 2010 Jan 22.
Abstract
Important steps in the processing of rotation data are described that are common to most software packages. These programs differ in the details and in the methods implemented to carry out the tasks. Here, the working principles underlying the data-reduction package XDS are explained, including the new features of automatic determination of spot size and reflecting range, recognition and assignment of crystal symmetry and a highly efficient algorithm for the determination of correction/scaling factors.
摘要
文中描述了大多数软件包处理旋转数据时的重要步骤。这些程序在细节以及执行任务所采用的方法上存在差异。这里解释了数据简化软件包XDS的工作原理，包括自动确定光斑大小和反射范围的新功能、晶体对称性的识别与赋值，以及一种用于确定校正/缩放因子的高效算法。
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