HKI-3000: the integration of data reduction and structure solution - from diffraction images to an initial model in minutes

Wladek Minor; Marcin Cymborowski; Zbyszek OtwinowskiMaksymilian Chruszcz

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HKI-3000: the integration of data reduction and structure solution - from diffraction images to an initial model in minutes

机译：hki - 3000:减少和集成数据结构解决方案——从衍射图像分钟的初始模型

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A new approach that integrates data collection, data reduction, phasing and model building significantly accelerates the process of structure determination and on average minimizes the number of data sets and synchrotron time required for structure solution.. Initial testing of the HKL-3000 system (the beta version was named HKL-2000_ph) with more than 140 novel structure determinations has proven its high value for MAD/SAD experiments.. The heuristics for choosing the best computational strategy at different data resolution limits of phasing signal and crystal diffraction are being optimized. The typical end result is an inter pi etable electron-density map with a partially built structure and, in some cases, an almost complete refined model. The current development is oriented towards very fast structure solution in order to provide feedback during the diffraction experiment. Work is also proceeding towards improving the quality of phasing calculation and model building

机译：一种新的方法,集数据采集、数据还原,逐步和模型构建大大加速的过程结构测定和平均最小化数据集的数量和同步时间结构所需的解决方案。hkl - 3000系统(beta版本名为hkl - 2000 _ph)有超过140本小说结构决定已经证明其高值疯了/悲伤实验. .选择最好的计算策略不同的数据分辨率逐步的极限信号和晶体衍射优化。etable电子密度图部分结构和构建的,在某些情况下,一个几乎完整的改进模型。是面向快速结构解决方案吗为了在提供反馈衍射实验。对提高定相的质量计算和模型建立

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来源
《Acta crystallographica.Section D. Biological crystallography》 |2006年第8期|859-866|共8页
作者
Wladek Minor; Marcin Cymborowski; Zbyszek OtwinowskiMaksymilian Chruszcz;
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作者单位

Department of Molecular Physiology and Biological Physics, University of Virginia,Charlottesville, VA 22903, USA;

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正文语种英语
中图分类化学;
关键词
beta version; data reduction; data decompositionbuilt structureMinuteDatasetHigh Value;

机译：beta版本,减少数据;数据decompositionbuilt structureMinuteDatasetHigh价值;

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HKI-3000: the integration of data reduction and structure solution - from diffraction images to an initial model in minutes

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