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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 |
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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.
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Received: 15 March 2024
Revised: 08 April 2024
Accepted manuscript online: 09 April 2024
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PACS:
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52.38.Fz
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(Laser-induced magnetic fields in plasmas)
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52.38.-r
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(Laser-plasma interactions)
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42.79.Dj
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(Gratings)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 32371280 and T2350011). |
Corresponding Authors:
Zhi Geng,E-mail:gengz@ihep.ac.cn;Qian Liu,E-mail:ss818cc@hotmail.com;Wei Ding,E-mail:dingwei@iphy.ac.cn
E-mail: gengz@ihep.ac.cn;ss818cc@hotmail.com;dingwei@iphy.ac.cn
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Cite this article:
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 2024 Chin. Phys. B 33 056102
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