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SHELIXIR : automation of experimental phasing procedures using SHELXC / D / E
Author(s) -
Kolenko Petr,
Stránský Jan,
Koval' Tomáš,
Malý Martin,
Dohnálek Jan
Publication year - 2021
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576721002454
Subject(s) - phaser , automation , computer science , anomalous scattering , computational science , resolution (logic) , dispersion (optics) , optics , simple (philosophy) , synchrotron radiation , scattering , computational physics , physics , algorithm , engineering , mechanical engineering , philosophy , epistemology , artificial intelligence
The program SHELIXIR represents a simple and efficient tool for routine phase‐problem solution using data for experimental phasing by the single‐wavelength anomalous dispersion, multiwavelength anomalous dispersion, single isomorphous replacement with anomalous scattering and radiation‐damage‐induced phasing methods. As indicated in its name, all calculation procedures are performed with the SHELXC / D / E program package. SHELIXIR provides screening for alternative space groups, optimal solvent content, and high‐ and low‐resolution limits. The procedures of SHELXE are parallelized to minimize the computational time. The automation and parallelization of such procedures are suitable for phasing at synchrotron beamlines directly or for finding the optimal parameters for further data processing. A simple graphical interface is designed to make use easier and to increase efficiency during beam time.