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CrystTwiV:用于X射线晶体学中自动相位扩展和精修的网络服务器。

CrystTwiV: a webserver for automated phase extension and refinement in X-ray crystallography.

作者信息

Thireou Trias, Atlamazoglou Vassilis, Levakis Manolis, Eliopoulos Elias, Hountas Athanassios, Tsoucaris George, Bethanis Kostas

机构信息

Physics Lab, Department of Science, Agricultural University of Athens, 75 Iera Odos, Votanikos, Athens 118-55, Greece.

出版信息

Nucleic Acids Res. 2007 Jul;35(Web Server issue):W718-22. doi: 10.1093/nar/gkm225. Epub 2007 May 8.

Abstract

An important stage in macromolecular crystallography is that of phase extension and refinement when initial phase estimates are available from isomorphous replacement or anomalous scattering or other methods. For this purpose, an alternative method called the twin variables (TwiV) method has been proposed. The algorithm is based on alternately transferring the phase information between the twin variable sets. The phase extension and refinement is evaluated with the crystallographic symmetry test by deliberately sacrificing the space-group symmetry in the starting set, then using its re-appearance as a criterion for correctness. Here we present a software program (CrysTwiV) that runs on the web (freely available at: http://btweb.aua.gr/crystwiv/) implementing the above-mentioned method.

摘要

在大分子晶体学中,当通过同晶置换、反常散射或其他方法获得初始相位估计值时,相位扩展和精修是一个重要阶段。为此,人们提出了一种称为双变量(TwiV)法的替代方法。该算法基于在双变量集之间交替传递相位信息。通过有意牺牲起始集中的空间群对称性,然后利用其重新出现作为正确性的标准,用晶体学对称性测试来评估相位扩展和精修。在此,我们展示了一个在网络上运行的软件程序(CrysTwiV,可从http://btweb.aua.gr/crystwiv/免费获取),它实现了上述方法。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/99ca/1933117/13a253b99b58/gkm225f1.jpg

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