Auto-Rickshaw: an automated crystal structure determination platform as an efficient tool for the validation of an X-ray diffraction experiment

Panjikar S; Parthasarathy V; Lamzin VSWeiss MSTucker PA

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Auto-Rickshaw: an automated crystal structure determination platform as an efficient tool for the validation of an X-ray diffraction experiment

机译：三轮车:一个自动化的晶体结构确定平台作为一个有效的工具一个x射线衍射实验的验证

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The EMBL-Hamburg Automated Crystal Structure Determination Platform is a system that combines a number of existing macromolecular crystallographic computer programs and several decision-makers into a software pipeline for automated and efficient crystal structure determination. The pipeline can be invoked as soon as X-ray data from derivatized protein crystals have been collected and processed. It is controlled by a web-based graphical user interface for data and parameter input, and for monitoring the progress of structure determination. A large number of possible structure-solution paths are encoded in the system and the optimal path is selected by the decision-makers as the structure solution evolves. The processes have been optimized for speed so that the pipeline can be used effectively for validating the X-ray experiment at a synchrotron beamline.

机译：EMBL-Hamburg自动化的晶体结构确定平台是一个系统,它结合了许多现有的大分子晶体计算机程序和几个决策者软件管道自动化和高效的晶体结构的决心。就从derivatized蛋白质x射线数据水晶已经收集和处理。由一个基于web的图形化用户控制为数据和参数输入界面,监测结构的进步的决心。structure-solution路径进行编码的系统和选择的最优路径决策者的结构解决方案的发展。速度,这样可以使用管道有效地验证x射线实验在一个同步beamline。

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来源
《Acta crystallographica.Section D. Biological crystallography》 |2005年第4期|449-457|共9页
作者
Panjikar S; Parthasarathy V; Lamzin VSWeiss MSTucker PA;
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作者单位

DESY, EMBL, Hamburg Outstn, D-22603 Hamburg, Germany;

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正文语种英语
中图分类化学;
关键词
Platform; crystal structure; Crystallographyelectron density mapX-ray diffractionpipelinecomputer programsAutomationoptimal path;

机译：平台;晶体结构;Crystallographyelectron密度mapX-ray diffractionpipelinecomputerprogramsAutomationoptimal路径;

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1. Comparative crystal structure determination of griseofulvin： Powder X-ray diffraction versus single-crystal X-ray diffraction [J] . PAN QingQing, GUO Ping, DUAN Jiong, 中国科学通报：英文版 . 2012,第030期
2. 2. Studies on X-ray Diffraction Experiment at Low Temperature(千葉大学理学部物理学科,修士論文アブストラクト(1980年度)) [O] . 紀次郎 1981

机译：2. Studies on X-ray Diffraction Experiment at Low Temperature(千叶大学理学部物理学科,修士论文アブストラクト(1980年度))

Auto-Rickshaw: an automated crystal structure determination platform as an efficient tool for the validation of an X-ray diffraction experiment

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