Open AccessExtending molecular‐replacement solutions with SHELXE
Author(s) -
Thorn Andrea,
Sheldrick George M.
Publication year - 2013
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
ISSN - 1399-0047
DOI - 10.1107/s0907444913027534
Subject(s) - molecular replacement , trace (psycholinguistics) , phaser , resolution (logic) , macromolecule , fragment (logic) , computer science , chemistry , biological system , algorithm , crystallography , physics , biology , crystal structure , optics , biochemistry , artificial intelligence , philosophy , linguistics
Although the program SHELXE was originally intended for the experimental phasing of macromolecules, it can also prove useful for expanding a small protein fragment to an almost complete polyalanine trace of the structure, given a favourable combination of native data resolution (better than about 2.1 Å) and solvent content. A correlation coefficient (CC) of more than 25% between the native structure factors and those calculated from the polyalanine trace appears to be a reliable indicator of success and has already been exploited in a number of pipelines. Here, a more detailed account of this usage of SHELXE for molecular‐replacement solutions is given.