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Title: Deformable complex network for refining low-resolution X-ray structures

A new refinement algorithm called the deformable complex network that combines a novel angular network-based restraint with a deformable elastic network model in the target function has been developed to aid in structural refinement in macromolecular X-ray crystallography. In macromolecular X-ray crystallography, building more accurate atomic models based on lower resolution experimental diffraction data remains a great challenge. Previous studies have used a deformable elastic network (DEN) model to aid in low-resolution structural refinement. In this study, the development of a new refinement algorithm called the deformable complex network (DCN) is reported that combines a novel angular network-based restraint with the DEN model in the target function. Testing of DCN on a wide range of low-resolution structures demonstrated that it constantly leads to significantly improved structural models as judged by multiple refinement criteria, thus representing a new effective refinement tool for low-resolution structural determination.
Authors:
 [1] ;  [2] ;  [2] ;  [3]
  1. Rice University, Houston, TX 77005 (United States)
  2. Baylor College of Medicine, One Baylor Plaza, Houston, TX 77030 (United States)
  3. (United States)
Publication Date:
OSTI Identifier:
22515191
Resource Type:
Journal Article
Resource Relation:
Journal Name: Acta Crystallographica. Section D: Biological Crystallography; Journal Volume: 71; Journal Issue: Pt 11; Other Information: PMCID: PMC4631475; PMID: 26527134; PUBLISHER-ID: dz5384; OAI: oai:pubmedcentral.nih.gov:4631475; Copyright (c) Zhang et al. 2015; 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; SIMULATION; STRUCTURAL MODELS; X RADIATION