Substructure determination using phase‐retrieval techniques | Zendy

Skubák Pavol | Zendy

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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 retrieval , scattering , structure factor , phase (matter) , diffraction , anomalous scattering , charge (physics) , sample (material) , algorithm , physics , computer science , computational physics , optics , condensed matter physics , fourier transform , structural engineering , quantum mechanics , engineering , thermodynamics

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.

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