title: X-ray crystal structure of rac-[Ru(phen)2dppz]2+ with d(ATGCAT)2 shows enantiomer orientations and water ordering.
abstract: We report an atomic resolution X-ray crystal structure containing both enantiomers of rac-[Ru(phen)2dppz](2+) with the d(ATGCAT)2 DNA duplex (phen = phenanthroline; dppz = dipyridophenazine). The first example of any enantiomeric pair crystallized with a DNA duplex shows different orientations of the Λ and Δ binding sites, separated by a clearly defined structured water monolayer. Job plots show that the same species is present in solution. Each enantiomer is bound at a TG/CA step and shows intercalation from the minor groove. One water molecule is directly located on one phenazine N atom in the Δ-enantiomer only.
authors.affiliation: Chemistry Department, University of Reading, Whiteknights, Reading RG6 AD, United Kingdom.
authors.forename: James P
authors.initials: JP
authors.lastname: Hall
authors.forename: Daniel
authors.initials: D
authors.lastname: Cook
authors.forename: Sara Ruiz
authors.initials: SR
authors.lastname: Morte
authors.forename: Patrick
authors.initials: P
authors.lastname: McIntyre
authors.forename: Katrin
authors.initials: K
authors.lastname: Buchner
authors.forename: Hanna
authors.initials: H
authors.lastname: Beer
authors.forename: David J
authors.initials: DJ
authors.lastname: Cardin
authors.forename: John A
authors.initials: JA
authors.lastname: Brazier
authors.forename: Graeme
authors.initials: G
authors.lastname: Winter
authors.forename: John M
authors.initials: JM
authors.lastname: Kelly
authors.forename: Christine J
authors.initials: CJ
authors.lastname: Cardin
mesh_terms: D056831:Coordination Complexes / Q000737:chemistry*; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D015394:Molecular Structure; D009838:Oligodeoxyribonucleotides / Q000737:chemistry*; D012428:Ruthenium / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: D056831:Coordination Complexes; D009838:Oligodeoxyribonucleotides; D014867:Water; D012428:Ruthenium