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Title: Application of the AMPLE cluster-and-truncate approach to NMR structures for molecular replacement

Processing of NMR structures for molecular replacement by AMPLE works well. 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.
Authors:
 [1] ;  [2] ;  [1] ;  [3] ;  [1]
  1. University of Liverpool, Liverpool L69 7ZB (United Kingdom)
  2. Research Complex at Harwell, STFC Rutherford Appleton Laboratory, Didcot OX11 0FA (United Kingdom)
  3. Science and Technology Facilities Council Daresbury Laboratory, Warrington WA4 4AD (United Kingdom)
Publication Date:
OSTI Identifier:
22347831
Resource Type:
Journal Article
Resource Relation:
Journal Name: Acta Crystallographica. Section D: Biological Crystallography; Journal Volume: 69; Journal Issue: Pt 11; Other Information: PMCID: PMC3817692; PMID: 24189230; PUBLISHER-ID: kw5070; OAI: oai:pubmedcentral.nih.gov:3817692; Copyright (c) Bibby et al. 2013; This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
Denmark
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; FORECASTING; NUCLEAR MAGNETIC RESONANCE; PERFORMANCE; POTENTIALS; PROCESSING; PROTEIN STRUCTURE; PROTEINS; RECOMMENDATIONS