title: Direct determination of the positions of the deuterium atoms of the bound water in -concanavalin A by neutron Laue crystallography.
abstract: The correct positions of the deuterium (D) atoms of many of the bound waters in the protein concanavalin A are revealed by neutron Laue diffraction. The approach includes cases where these water D atoms show enough mobility to render them invisible even to ultra-high resolution synchrotron-radiation X-ray crystallography. The positions of the bound water H atoms calculated on the basis of chemical and energetic considerations are often incorrect. The D-atom positions for the water molecules in the Mn-, Ca- and sugar-binding sites of concanavalin A are described in detail.
authors.affiliation: Section of Structural Chemistry, Department of Chemistry, University of Manchester, Manchester M13 9PL, England.
authors.forename: J
authors.initials: J
authors.lastname: Habash
authors.forename: J
authors.initials: J
authors.lastname: Raftery
authors.forename: R
authors.initials: R
authors.lastname: Nuttall
authors.forename: H J
authors.initials: HJ
authors.lastname: Price
authors.forename: C
authors.initials: C
authors.lastname: Wilkinson
authors.forename: A J
authors.initials: AJ
authors.lastname: Kalb
authors.forename: J R
authors.initials: JR
authors.lastname: Helliwell
mesh_terms: D001665:Binding Sites; D003196:Computer Graphics; D003208:Concanavalin A / Q000737:chemistry*; D003461:Crystallography / Q000379:methods; D017666:Deuterium Oxide / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009502:Neutrons; D011487:Protein Conformation; D012680:Sensitivity and Specificity
chemical_list: D003208:Concanavalin A; D017666:Deuterium Oxide