Document Detail


Use of noncrystallographic symmetry for automated model building at medium to low resolution.
MedLine Citation:
PMID:  22505265     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
A novel method is presented for the automatic detection of noncrystallographic symmetry (NCS) in macromolecular crystal structure determination which does not require the derivation of molecular masks or the segmentation of density. It was found that throughout structure determination the NCS-related parts may be differently pronounced in the electron density. This often results in the modelling of molecular fragments of variable length and accuracy, especially during automated model-building procedures. These fragments were used to identify NCS relations in order to aid automated model building and refinement. In a number of test cases higher completeness and greater accuracy of the obtained structures were achieved, specifically at a crystallographic resolution of 2.3 Å or poorer. In the best case, the method allowed the building of up to 15% more residues automatically and a tripling of the average length of the built fragments.
Authors:
Tim Wiegels; Victor S Lamzin
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't     Date:  2012-03-16
Journal Detail:
Title:  Acta crystallographica. Section D, Biological crystallography     Volume:  68     ISSN:  1399-0047     ISO Abbreviation:  Acta Crystallogr. D Biol. Crystallogr.     Publication Date:  2012 Apr 
Date Detail:
Created Date:  2012-04-16     Completed Date:  2012-06-19     Revised Date:  2013-06-26    
Medline Journal Info:
Nlm Unique ID:  9305878     Medline TA:  Acta Crystallogr D Biol Crystallogr     Country:  United States    
Other Details:
Languages:  eng     Pagination:  446-53     Citation Subset:  IM    
Affiliation:
European Molecular Biology Laboratory (EMBL) Hamburg Outstation, c/o DESY, Notkestrasse 85, 22603 Hamburg, Germany. wiegels@embl-hamburg.de
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MeSH Terms
Descriptor/Qualifier:
Automation / methods*
Databases, Protein
Models, Molecular
Proteins / analysis,  chemistry
Software
Chemical
Reg. No./Substance:
0/Proteins
Comments/Corrections

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