Development of “Parameter space screening”-based single-wavelength anomalous diffraction phasing and structure determination pipeline  

作　　者：Wei Ding Xiao-Ting Wang Yang-Yang Yi 丁玮;王小婷;易阳旸(Key Laboratory of Soft Matter Physics,Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China;School of Environment,Tsinghua University,Beijing 100084,China;School of Biomedical Sciences,University of Hong Kong,21 Sassoon Road,Hong Kong,China)

机构地区：[1]Key Laboratory of Soft Matter Physics,Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China [2]School of Environment,Tsinghua University,Beijing 100084,China [3]School of Biomedical Sciences,University of Hong Kong,21 Sassoon Road,Hong Kong,China

出　　处：《Chinese Physics B》2019年第11期238-245,共8页中国物理B（英文版）

摘　　要：In this paper, we present a highly efficient structure determination pipeline software suite(X^2 DF) that is based on the "Parameter space screening" method, by combining the popular crystallographic structure determination programs and high-performance parallel computing. The phasing method employed in X^2 DF is based on the single-wavelength anomalous diffraction(SAD) theory. In the X^2 DF, the choice of crystallographic software, the input parameters to this software and the results display layout, are all parameters which users can select and screen automatically. Users may submit multiple structure determination jobs each time, and each job uses a slightly different set of input parameters or programs. Upon completion, the results of the calculation performed can be displayed, harvested, and analyzed by using the graphical user interface(GUI) of the system. We have applied the X^2 DF successfully to many cases including the cases that the structure solutions fail to be yielded by using manual approaches.In this paper, we present a highly efficient structure determination pipeline software suite(X^2 DF) that is based on the "Parameter space screening" method, by combining the popular crystallographic structure determination programs and high-performance parallel computing. The phasing method employed in X^2 DF is based on the single-wavelength anomalous diffraction(SAD) theory. In the X^2 DF, the choice of crystallographic software, the input parameters to this software and the results display layout, are all parameters which users can select and screen automatically. Users may submit multiple structure determination jobs each time, and each job uses a slightly different set of input parameters or programs. Upon completion, the results of the calculation performed can be displayed, harvested, and analyzed by using the graphical user interface(GUI) of the system. We have applied the X^2 DF successfully to many cases including the cases that the structure solutions fail to be yielded by using manual approaches.

关 键 词：single-wavelength anomalous diffraction parameter space SCREENING method STRUCTURE DETERMINATION PIPELINE 

分 类 号：TP3[自动化与计算机技术—计算机科学与技术]