title: Crystal structure of desulforedoxin from Desulfovibrio gigas determined at 1.8 A resolution: a novel non-heme iron protein structure.
abstract: The crystal structure of desulforedoxin from Desulfovibrio gigas, a new homo-dimeric (2 x 36 amino acids) non-heme iron protein, has been solved by the SIRAS method using the indium-substituted protein as the single derivative. The structure was refined to a crystallographic R-factor of 16.9% at 1.8 A resolution. Native desulforedoxin crystals were grown from either PEG 4K or lithium sulfate, with cell constants a = b = 42.18 A, c = 72.22 A (for crystals grown from PEG 4K), and they belong to space group P3(2)21. The indium-substituted protein crystallized isomorphously under the same conditions. The 2-fold symmetric dimer is firmly hydrogen bonded and folds as an incomplete beta-barrel with the two iron centers placed on opposite poles of the molecule. Each iron atom is coordinated to four cysteinyl residues in a distorted tetrahedral arrangement. Both iron atoms are 16 A apart but connected across the 2-fold axis by 14 covalent bonds along the polypeptide chain plus two hydrogen bonds. Desulforedoxin and rubredoxin share some structural features but show significant differences in terms of metal environment and water structure, which account for the known spectroscopic differences between rubredoxin and desulforedoxin.
authors.affiliation: Instituto de Tecnologia Química e Biológica, Oeiras, Portugal.
authors.forename: M
authors.initials: M
authors.lastname: Archer
authors.forename: R
authors.initials: R
authors.lastname: Huber
authors.forename: P
authors.initials: P
authors.lastname: Tavares
authors.forename: I
authors.initials: I
authors.lastname: Moura
authors.forename: J J
authors.initials: JJ
authors.lastname: Moura
authors.forename: M A
authors.initials: MA
authors.lastname: Carrondo
authors.forename: L C
authors.initials: LC
authors.lastname: Sieker
authors.forename: J
authors.initials: J
authors.lastname: LeGall
authors.forename: M J
authors.initials: MJ
authors.lastname: Romão
mesh_terms: D000595:Amino Acid Sequence; D001426:Bacterial Proteins / Q000737:chemistry*; D003196:Computer Graphics; D018360:Crystallography, X-Ray; D003545:Cysteine / Q000737:chemistry; D003901:Desulfovibrio / Q000737:chemistry*; D007204:Indium / Q000737:chemistry; D007501:Iron / Q000737:chemistry; D007506:Iron-Sulfur Proteins / Q000737:chemistry*; D008958:Models, Molecular; D008969:Molecular Sequence Data; D015394:Molecular Structure; D017433:Protein Structure, Secondary; D012416:Rubredoxins / Q000737:chemistry; D016415:Sequence Alignment; D014867:Water / Q000378:metabolism
chemical_list: D001426:Bacterial Proteins; D007506:Iron-Sulfur Proteins; D012416:Rubredoxins; D007204:Indium; D014867:Water; C022220:desulforedoxin; D007501:Iron; D003545:Cysteine