A highly automated heavy-atom search procedure for macromolecular structures.

Grosse-Kunstleve RW; Brunger AT

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A highly automated heavy-atom search procedure for macromolecular structures.

机译：一个高度自动化的重原子搜索程序大分子的结构。

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摘要

A new highly automated heavy-atom search procedure combines a fast Fourier transform translation function, Patterson superposition functions and Patterson correlation refinement. The search procedure can be applied to various native and difference Patterson maps and their statistically weighted averages. The procedure was tested with diffraction data for several crystal structures with up to 30 heavy-atom sites in the asymmetric unit and with minimum Bragg spacings ranging from 3 to 4 A. In all cases, the correct sites were found with modest computing time.

机译：一个新的高度自动化的重原子搜索过程结合了快速傅里叶变换的翻译函数,帕特森和叠加功能帕特森相关细化。程序可以应用于各种原生和区别帕特森地图和统计加权平均。衍射数据几个晶体结构在不对称与30重原子站点布拉格单元和最小间距不等3到4。发现与温和的计算时间。

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来源
《Acta crystallographica.Section D. Biological crystallography》 |1999年第9期|1568-1577|共10页
作者
Grosse-Kunstleve RW; Brunger AT;
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作者单位

Howard Hughes Medical Institute and Department of Molecular Biophysics and Biochemistry, Yale University, New Haven, Connecticut 06520-8114, USA.;

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原文格式 PDF
正文语种英语
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关键词
Fourier analysis; algorithms; CrystallographySearchesAutomationcosmic-ray methodsmolecular structuregamma-ray methods;

机译：傅里叶分析;算法;CrystallographySearche;

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A highly automated heavy-atom search procedure for macromolecular structures.

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