期刊
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY
卷 74, 期 -, 页码 117-124出版社
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2059798317014462
关键词
substructure determination; single-wavelength anomalous scattering; phase retrieval; charge flipping; relaxed averaged alternating reflections; PRASA
资金
- NWO Applied Sciences and Engineering Domain + CCP4 [13337]
Thus far, the application of phase-retrieval methods in crystallography has mainly been aimed at variants of charge flipping or structure-factor flipping. In this work, the relaxed averaged alternating reflections (RAAR) algorithm is applied to determine anomalously scattering substructures from single-wavelength anomalous diffraction (SAD) data of macromolecules. The algorithm has been implemented in a new program, PRASA, and has been shown to significantly outperform charge flipping in determining anomalously scattering substructures on a test sample of 169 SAD data sets with resolutions up to 3.88 angstrom.
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