Skript „baSHELiXir“ usnadňuje řešení makromolekulárních struktur pomocí programů SHELX C/D/E

Abstrakt

Estimation of initial phases represents one of the major problems in the structure determination process of novel macromolecules by single-crystal X-ray analysis. In this study, a simple command-line tool with minimal software dependencies for a wide analysis of phasing information using the SHELX C/D/E software package, baSHELiXir, is presented. The novelty of the tool is in the parallel analysis in multiple space groups as well as in the screening for the optimal solvent content parameter. All results and graphs, including the input, output and log files, are summarized on an HTML page. The tool has been thoroughly tested on a number of available cases.