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

doi:10.1088/1674-1056/ad3c33

中国物理B ›› 2024, Vol. 33 ›› Issue (5): 56102-056102.doi: 10.1088/1674-1056/ad3c33

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

Xingke Fu(付兴科)^1,4,†, Zhenxi Tan(谭振希)^2,†, Zhi Geng(耿直)^3,4,‡, Qian Liu(刘茜)^2,§, and Wei Ding(丁玮)^1,4,5,¶

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

收稿日期:2024-03-15 修回日期:2024-04-08 接受日期:2024-04-09 出版日期:2024-05-20 发布日期:2024-05-20
通讯作者: Zhi Geng, Qian Liu, Wei Ding E-mail:gengz@ihep.ac.cn;ss818cc@hotmail.com;dingwei@iphy.ac.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 32371280 and T2350011).

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

Xingke Fu(付兴科)^1,4,†, Zhenxi Tan(谭振希)^2,†, Zhi Geng(耿直)^3,4,‡, Qian Liu(刘茜)^2,§, and Wei Ding(丁玮)^1,4,5,¶

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

Received:2024-03-15 Revised:2024-04-08 Accepted:2024-04-09 Online:2024-05-20 Published:2024-05-20
Contact: Zhi Geng, Qian Liu, Wei Ding E-mail:gengz@ihep.ac.cn;ss818cc@hotmail.com;dingwei@iphy.ac.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 32371280 and T2350011).

摘要/Abstract

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

Abstract: 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.

Key words: DSAS, single-wavelength anomalous diffraction, automated parameters settings, phase-retrieval algorithm, substructure determination

中图分类号: (Techniques for structure determination)

61.05.-a

Xingke Fu(付兴科), Zhenxi Tan(谭振希), Zhi Geng(耿直), Qian Liu(刘茜), and Wei Ding(丁玮). DSAS: A new macromolecular substructure solution program based on the modified phase-retrieval algorithm[J]. 中国物理B, 2024, 33(5): 56102-056102.

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

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

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