Automated structure solution with autoSHARP.
Automated structure solution with autoSHARP.
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DOI：
10.1385/1-59745-266-1:215
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发表时间：
2007-01-01
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通讯作者：
Bricogne, Gerard
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作者：
Vonrhein, Clemens;Blanc, Eric;Bricogne, Gerard
我们在这里展示自动化结构解决方案管道“autoSHARP”。它是围绕重原子细化和定相程序 SHARP、密度修改程序 SOLOMON 以及用于自动模型构建和细化的 ARP/wARP 包（使用 REFMAC）构建的。它允许完全自动化的结构解决方案，从合并的反射数据到初始模型，无需任何用户干预。我们描述并讨论了用户输入的准备、通过管道的数据流以及整个过程中获得的各种结果。
We present here the automated structure solution pipeline "autoSHARP." It is built around the heavy-atom refinement and phasing program SHARP, the density modification program SOLOMON, and the ARP/wARP package for automated model building and refinement (using REFMAC). It allows fully automated structure solution, from merged reflection data to an initial model, without any user intervention. We describe and discuss the preparation of the user input, the data flow through the pipeline, and the various results obtained throughout the procedure.