DSAS:A new macromolecular substructure solution program based on the modified phase-retrieval algorithm  

作　　者：付兴科 谭振希 耿直 刘茜 丁玮 Xingke Fu;Zhenxi Tan;Zhi Geng;Qian Liu;Wei Ding(Beijing National Laboratory for Condensed Matter Physics,Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China;Beijing Yunlu Technology Co.,Ltd.,Beijing 100161,China;Beijing Synchrotron Radiation Facility,Institute of High Energy Physics,Chinese Academy of Sciences,Beijing 100049,China;School of Physical Sciences,University of Chinese Academy of Sciences,Beijing 100049,China;Songshan Lake Materials Laboratory,Dongguan 523808,China)

机构地区：[1]Beijing National Laboratory for Condensed Matter Physics,Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China [2]Beijing Yunlu Technology Co.,Ltd.,Beijing 100161,China [3]Beijing Synchrotron Radiation Facility,Institute of High Energy Physics,Chinese Academy of Sciences,Beijing 100049,China [4]School of Physical Sciences,University of Chinese Academy of Sciences,Beijing 100049,China [5]Songshan Lake Materials Laboratory,Dongguan 523808,China

出　　处：《Chinese Physics B》2024年第5期125-132,共8页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.32371280 and T2350011)。

摘　　要：Considering the pivotal role of single-wavelength anomalous diffraction(SAD) in macromolecular crystallography,our objective was to introduce DSAS,a novel program designed for efficient anomalous scattering substructure determination.DSAS stands out with its core components:a modified phase-retrieval algorithm and automated parameter tuning.The software boasts an intuitive graphical user interface(GUI),facilitating seamless input of essential data and real-time monitoring.Extensive testing on DSAS has involved diverse datasets,encompassing proteins,nucleic acids,and various anomalous scatters such as sulfur(S),selenium(Se),metals,and halogens.The results confirm DSAS’s exceptional performance in accurately determining heavy atom positions,making it a highly effective tool in the field.

关 键 词：DSAS single-wavelength anomalous diffraction automated parameters settings phase-retrieval algorithm substructure determination 

分 类 号：O469[理学—凝聚态物理]