title: Perdeuteration: improved visualization of solvent structure in neutron macromolecular crystallography.
abstract: The 1.8 Å resolution neutron structure of deuterated type III antifreeze protein in which the methyl groups of leucine and valine residues are selectively protonated is presented. Comparison between this and the 1.85 Å resolution neutron structure of perdeuterated type III antifreeze protein indicates that perdeuteration improves the visibility of solvent molecules located in close vicinity to hydrophobic residues, as cancellation effects between H atoms of the methyl groups and nearby heavy-water molecules (D2O) are avoided.
authors.affiliation: Institut Laue-Langevin, 71 Avenue des Martyrs, 38000 Grenoble, France.
authors.forename: S J
authors.initials: SJ
authors.lastname: Fisher
authors.affiliation: Institut Laue-Langevin, 71 Avenue des Martyrs, 38000 Grenoble, France.
authors.forename: M P
authors.initials: MP
authors.lastname: Blakeley
authors.affiliation: IFLYSIB, UNLP-CONICET, Calle 59, 789, B1900BTE La Plata, Argentina.
authors.forename: E I
authors.initials: EI
authors.lastname: Howard
authors.affiliation: Institut Laue-Langevin, 71 Avenue des Martyrs, 38000 Grenoble, France.
authors.forename: I
authors.initials: I
authors.lastname: Petit-Haertlein
authors.affiliation: Institut Laue-Langevin, 71 Avenue des Martyrs, 38000 Grenoble, France.
authors.forename: M
authors.initials: M
authors.lastname: Haertlein
authors.affiliation: Department of Integrative Biology, IGBMC, CNRS, INSERM, Université de Strasbourg, 1 Rue Laurent Fries, Illkirch, France.
authors.forename: A
authors.initials: A
authors.lastname: Mitschler
authors.affiliation: Department of Integrative Biology, IGBMC, CNRS, INSERM, Université de Strasbourg, 1 Rue Laurent Fries, Illkirch, France.
authors.forename: A
authors.initials: A
authors.lastname: Cousido-Siah
authors.affiliation: IFLYSIB, UNLP-CONICET, Calle 59, 789, B1900BTE La Plata, Argentina.
authors.forename: A G
authors.initials: AG
authors.lastname: Salvay
authors.affiliation: ESRF, 6 Rue Jules Horowitz, 38043 Grenoble, France.
authors.forename: A
authors.initials: A
authors.lastname: Popov
authors.affiliation: ESRF, 6 Rue Jules Horowitz, 38043 Grenoble, France.
authors.forename: C
authors.initials: C
authors.lastname: Muller-Dieckmann
authors.affiliation: Institute of Mathematical Problems of Biology, Russian Academy of Sciences, Pushchino 142290, Russian Federation.
authors.forename: T
authors.initials: T
authors.lastname: Petrova
authors.affiliation: Department of Integrative Biology, IGBMC, CNRS, INSERM, Université de Strasbourg, 1 Rue Laurent Fries, Illkirch, France.
authors.forename: A
authors.initials: A
authors.lastname: Podjarny
mesh_terms: D000818:Animals; D021343:Antifreeze Proteins, Type III / Q000737:chemistry*; D003903:Deuterium / Q000737:chemistry; D029941:Fish Proteins / Q000737:chemistry*; D008958:Models, Molecular; D033363:Neutron Diffraction / Q000379:methods*; D010473:Perciformes / Q000378:metabolism; D011522:Protons; D012997:Solvents / Q000737:chemistry; D014867:Water / Q000737:chemistry
chemical_list: D021343:Antifreeze Proteins, Type III; D029941:Fish Proteins; D011522:Protons; D012997:Solvents; D014867:Water; D003903:Deuterium
keywords: neutron macromolecular crystallography; perdeuteration; solvent visibility