,Development of Parameter space screening-based single-wavelength anomalous diffraction phasing and

• 作 者: Wei Ding Xiao-Ting Wang Yang-Yang Yi
• 机 构: Key Laboratory of Soft Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 10
• 出 处: 中国物理B（英文版）
• 发表日期: 2019年11期
• 关键词: single-wavelength anomalous diffraction parameter space screening method structu

In this paper,we present a highly efficient structure determination pipeline software suite (X2DF) 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 X2DF is based on the single-wavelength anomalous diffraction (SAD) theory.In the X2DF,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 X2DF successfully to many cases including the cases that the structure solutions fail to be yielded by using manual approaches.