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

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.