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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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61.05.-a
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(Techniques for structure determination)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 32371280 and T2350011). |
Corresponding Authors:
Zhi Geng, Qian Liu, Wei Ding
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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