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Substructure determination using phase‐retrieval techniques
Author(s) -
Skubák Pavol
Publication year - 2018
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 7.374
H-Index - 138
ISSN - 2059-7983
DOI - 10.1107/s2059798317014462
Subject(s) - substructure , phase (matter) , computer science , information retrieval , physics , engineering , structural engineering , quantum mechanics
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 Å.