Application of the AMPLE cluster‐and‐truncate approach to NMR structures for molecular replacement. (5th November 2013)

• Record Type: Journal Article
• Authors: Bibby, Jaclyn; Keegan, Ronan M.; Mayans, Olga; Winn, Martyn D.; Rigden, Daniel J.
• Is Part Of: Acta crystallographica. Volume 69:Part 11(2013:Nov.)
• Page Start: 2194
• Page End: 2201
• Publication Date: 2013-11-05
• Subjects: molecular replacement -- AMPLE -- NMR structures -- search models; Biomolecules -- Structure -- Periodicals; Physical biochemistry -- Periodicals; X-ray crystallography -- Periodicals; Crystallography -- Periodicals; 572
• DOI: 10.1107/S0907444913018453
• Languages: English
• ISSNs: 0907-4449

Abstract

Abstract : 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.