Open AccessApplication of the AMPLE cluster‐and‐truncate approach to NMR structures for molecular replacement
Author(s) -
Bibby Jaclyn,
Keegan Ronan M.,
Mayans Olga,
Winn Martyn D.,
Rigden Daniel J.
Publication year - 2013
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
ISSN - 1399-0047
DOI - 10.1107/s0907444913018453
Subject(s) - cluster (spacecraft) , divergence (linguistics) , cluster analysis , sequence (biology) , computer science , computational biology , biology , artificial intelligence , genetics , philosophy , linguistics , programming language
AMPLE is a program developed for clustering and truncating ab initio protein structure predictions into search models for molecular replacement. Here, it is shown that its core cluster‐and‐truncate methods also work well for processing NMR ensembles into search models. Rosetta remodelling helps to extend success to NMR structures bearing low sequence identity or high structural divergence from the target protein. Potential future routes to improved performance are considered and practical, general guidelines on using AMPLE are provided.