Abstract
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.
Funder
Ministerstvo Školství, Mládeže a Tělovýchovy
European Regional Development Fund
Akademie Věd České Republiky
České Vysoké Učení Technické v Praze
Publisher
International Union of Crystallography (IUCr)
Subject
General Biochemistry, Genetics and Molecular Biology
Cited by
2 articles.
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1. XDSGUI: a graphical user interface for XDS, SHELX and ARCIMBOLDO;Journal of Applied Crystallography;2023-09-05
2. Search for optimal phasing parameters with SHELIXIR;Acta Crystallographica Section A Foundations and Advances;2022-08-23