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Title: Improving the efficiency of molecular replacement by utilizing a new iterative transform phasing algorithm

An iterative transform algorithm is proposed to improve the conventional molecular-replacement method for solving the phase problem in X-ray crystallography. Several examples of successful trial calculations carried out with real diffraction data are presented. An iterative transform method proposed previously for direct phasing of high-solvent-content protein crystals is employed for enhancing the molecular-replacement (MR) algorithm in protein crystallography. Target structures that are resistant to conventional MR due to insufficient similarity between the template and target structures might be tractable with this modified phasing method. Trial calculations involving three different structures are described to test and illustrate the methodology. The relationship of the approach to PHENIX Phaser-MR and MR-Rosetta is discussed.
Authors:
;  [1] ;  [2] ;  [2] ;  [3] ;  [3] ;  [1]
  1. Department of Physics and Texas Center for Superconductivity, University of Houston, Houston, Texas 77204 (United States)
  2. Department of BioSciences, Rice University, Houston, Texas 77005 (United States)
  3. (United States)
Publication Date:
OSTI Identifier:
22535126
Resource Type:
Journal Article
Resource Relation:
Journal Name: Acta Crystallographica. Section A, Foundations and Advances (Online); Journal Volume: 72; Journal Issue: Pt 5; Other Information: PMCID: PMC5006650; PMID: 27580202; PUBLISHER-ID: sc5096; OAI: oai:pubmedcentral.nih.gov:5006650; Copyright (c) Hongxing He et al. 2016; 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:
United Kingdom
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALGORITHMS; CRYSTALLOGRAPHY; PROTEINS; X RADIATION