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

doi:10.1088/1674-1056/ab43bd

Abstract 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.

Keywords: single-wavelength anomalous diffraction parameter space screening method structure determination pipeline

Received: 12 August 2019
Revised: 03 September 2019
Accepted manuscript online:

PACS:

61.05.-a

(Techniques for structure determination)

Corresponding Authors: Wei Ding
E-mail: dingwei@iphy.ac.cn

Cite this article:

Wei Ding(丁玮), Xiao-Ting Wang(王小婷), Yang-Yang Yi(易阳旸) Development of “Parameter space screening”-based single-wavelength anomalous diffraction phasing and structure determination pipeline 2019 Chin. Phys. B 28 116101

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

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