title: High-resolution neutron crystallographic studies of the hydration of the coenzyme cob(II)alamin.
abstract: 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.affiliation: Department of Molecular Biology, Cell Biology and Biochemistry, Brown University, Providence, RI 02912, USA.
authors.forename: Gerwald
authors.initials: G
authors.lastname: Jogl
authors.forename: Xiaoping
authors.initials: X
authors.lastname: Wang
authors.forename: Sax A
authors.initials: SA
authors.lastname: Mason
authors.forename: Andrey
authors.initials: A
authors.lastname: Kovalevsky
authors.forename: Marat
authors.initials: M
authors.lastname: Mustyakimov
authors.forename: Zöe
authors.initials: Z
authors.lastname: Fisher
authors.forename: Christina
authors.initials: C
authors.lastname: Hoffman
authors.forename: Christoph
authors.initials: C
authors.lastname: Kratky
authors.forename: Paul
authors.initials: P
authors.lastname: Langan
mesh_terms: D003067:Coenzymes / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D033363:Neutron Diffraction; D014805:Vitamin B 12 / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: D003067:Coenzymes; D014867:Water; D014805:Vitamin B 12