DIALS: implementation and evaluation of a new integration package.
DIALS: implementation and evaluation of a new integration package.
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DOI：
10.1107/s2059798317017235
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发表时间：
2018-02-01
期刊：
影响因子：
--
通讯作者：
Evans G
中科院分区：
文献类型：
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作者：
Winter G;Waterman DG;Parkhurst JM;Brewster AS;Gildea RJ;Gerstel M;Fuentes-Montero L;Vollmar M;Michels-Clark T;Young ID;Sauter NK;Evans G
提出了一种新的 X 射线衍射数据分析包，并描述了算法及其在生物和化学晶体学中的应用示例。 DIALS 项目是 Diamond Light Source、劳伦斯伯克利国家实验室和 CCP4 之间的合作，旨在开发用于分析晶体 X 射线衍射数据的新软件套件，最初包括斑点查找、索引、细化和集成。介绍了软件的设计、核心算法和结构，以及生物和化学晶体学实验数据的分析结果。
A new X-ray diffraction data-analysis package is presented with a description of the algorithms and examples of its application to biological and chemical crystallography. The DIALS project is a collaboration between Diamond Light Source, Lawrence Berkeley National Laboratory and CCP4 to develop a new software suite for the analysis of crystallographic X-ray diffraction data, initially encompassing spot finding, indexing, refinement and integration. The design, core algorithms and structure of the software are introduced, alongside results from the analysis of data from biological and chemical crystallography experiments.