HKL-3000:: the integration of data reduction and structure solution -: from diffraction images to an initial model in minutes
HKL-3000:: the integration of data reduction and structure solution -: from diffraction images to an initial model in minutes
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DOI：
10.1107/s0907444906019949
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发表时间：
2006-08-01
影响因子：
2.2
通讯作者：
Chruszcz, Maksymilian
中科院分区：
文献类型：
--
作者：
Minor, Wladek;Cymborowski, Marcin;Chruszcz, Maksymilian
一种整合数据收集，数据减少，相分和模型构建的新方法可显着加速结构确定的过程，并平均最大程度地减少了结构解决方案所需的数据集和同步加速器时间的数量。 HKL-3000系统（beta版本称为HKL-2000_ pH）的初始测试，具有140多个新颖的结构确定，证明了其MAD/ SAD实验的高价值。在相位信号和晶体衍射的不同数据分辨率限制下选择最佳计算策略的启发式方法正在优化。典型的最终结果是具有部分构建结构的可解释的电子图，在某些情况下是几乎完整的精制模型。当前的开发面向非常快速的结构解决方案，以便在衍射实验期间提供反馈。工作也在提高计算计算和模型构建的质量方面。
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 interpretable electrondensity 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.