High-resolution neutron crystallographic studies of the hydration of the coenzyme cob(II)alamin
- Brown University, Providence, RI 02912 (United States)
- Oak Ridge National Laboratory, Tennessee (United States)
- Institute Laue–Langevin, 6 Rue Jules Horowitz, BP 156, 38042 Grenoble CEDEX 9 (France)
- Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)
- University of Graz, 8010 Graz (Austria)
High-resolution crystallographic studies of the hydration of the coenzyme cob(II)alamin have provided hydrogen-bond parameters of unprecedented accuracy for a biomacromolecule. 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.
- OSTI ID:
- 22351234
- Journal Information:
- Acta Crystallographica. Section D: Biological Crystallography, Vol. 67, Issue Pt 6; Other Information: PMCID: PMC3107055; PMID: 21636899; PUBLISHER-ID: tm5035; OAI: oai:pubmedcentral.nih.gov:3107055; Copyright (c) International Union of Crystallography 2011; Country of input: International Atomic Energy Agency (IAEA); ISSN 0907-4449
- Country of Publication:
- Denmark
- Language:
- English
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