SHELIXIR: automation of experimental phasing procedures using SHELXC/D/E

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.

XDSGUI: a graphical user interface for XDS, SHELX and ARCIMBOLDO

“…For SHELX phasing, the first graphical interface, still available, was HKL2MAP (Pape & Schneider, 2004). A sophisticated and thorough exploration of parameter space is available through SHELIXIR (Kolenko et al, 2021). The CCP4 (Winn et al, 2011;Agirre et al, 2023) interfaces CCP4i (Potterton et al, 2003), CCP4i2 (Potterton et al, 2018), CCP4Cloud (Krissinel et al, 2022) and CCP4 Online (Krissinel et al, 2018) integrate SHELX and ARCIMBOLDO, also maximizing automation of operation.…”