Document Detail


High-resolution neutron crystallographic studies of the hydration of the coenzyme cob(II)alamin.
MedLine Citation:
PMID:  21636899     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
The hydration of the coenzyme cob(II)alamin has been studied using high-resolution monochromatic neutron crystallographic data collected at room temperature to a resolution of 0.92 Å on the original D19 diffractometer with a prototype 4° × 64° detector at the high-flux reactor neutron source run by the Institute Laue-Langevin. The resulting structure provides hydrogen-bonding parameters for the hydration of biomacromolecules to unprecedented accuracy. These experimental parameters will be used to define more accurate force fields for biomacromolecular structure refinement. The presence of a hydrophobic bowl motif surrounded by flexible side chains with terminal functional groups may be significant for the efficient scavenging of ligands. The feasibility of extending the resolution of this structure to ultrahigh resolution was investigated by collecting time-of-flight neutron crystallographic data during commissioning of the TOPAZ diffractometer with a prototype array of 14 modular 2° × 21° detectors at the Spallation Neutron Source run by Oak Ridge National Laboratory.
Authors:
Gerwald Jogl; Xiaoping Wang; Sax A Mason; Andrey Kovalevsky; Marat Mustyakimov; Zöe Fisher; Christina Hoffman; Christoph Kratky; Paul Langan
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Publication Detail:
Type:  Journal Article; Research Support, N.I.H., Extramural; Research Support, U.S. Gov't, Non-P.H.S.     Date:  2011-05-19
Journal Detail:
Title:  Acta crystallographica. Section D, Biological crystallography     Volume:  67     ISSN:  1399-0047     ISO Abbreviation:  Acta Crystallogr. D Biol. Crystallogr.     Publication Date:  2011 Jun 
Date Detail:
Created Date:  2011-06-03     Completed Date:  2011-09-09     Revised Date:  2013-06-28    
Medline Journal Info:
Nlm Unique ID:  9305878     Medline TA:  Acta Crystallogr D Biol Crystallogr     Country:  England    
Other Details:
Languages:  eng     Pagination:  584-91     Citation Subset:  IM    
Copyright Information:
© 2011 International Union of Crystallography
Affiliation:
Department of Molecular Biology, Cell Biology and Biochemistry, Brown University, Providence, RI 02912, USA.
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MeSH Terms
Descriptor/Qualifier:
Coenzymes / chemistry*
Hydrogen Bonding
Models, Molecular
Molecular Conformation
Neutron Diffraction
Vitamin B 12 / chemistry*
Water / chemistry*
Grant Support
ID/Acronym/Agency:
R01GM071939-01/GM/NIGMS NIH HHS
Chemical
Reg. No./Substance:
0/Coenzymes; 68-19-9/Vitamin B 12; 7732-18-5/Water
Comments/Corrections

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