title: Crystal and molecular structure of the sodium salt of the dinucleotide duplex d(CpG).
abstract: The crystal and molecular structure of the sodium salt of deoxycytidylyl-(3H-5H)-deoxyguanosine has been determined from X-ray diffraction data. The crystal, obtained from an aqueous gamma-butyrolactone solution at pH = 5.3 are orthorhombic, P212121, a = 10.640(2), b = 11.184(2) and c = 44.618(4)A. The structure was refined to an R = 0.041. The d(CpG) structure is similar to the ammonium salt solved by Cruse et al.(1). Both structures form a parallel self base paired mini-double helix. In d(CpG).Na+ one of the two paired cytosines is protonated on N(3). The cytosines form 3 hydrogen bonds while the guanines form only 2. The Na+ ion is coordinated with five groups: two water molecules, O(6) of guanine A, N(7) of guanine B and 0(5') of cytosine B, forming a square pyramid. The hydration shell around the mini-helix is analysed and compared with that of the ammonium salt, d(CpG).Na+ is the second d(CpG) oligonucleotide found with a self base pairing arrangement despite of the fact that the crystallization conditions and counterion were different in both cases. The hypothesis that self base pairing is not only a crystallization artifact but may play a role under physiological conditions as a source of transversion mutations is discussed.
authors.affiliation: Unidad de Quimica Macromolecular, C.S.I.C. Escuela T.S. de Ingenieros Industriales, Barcelona, Spain.
authors.forename: M
authors.initials: M
authors.lastname: Coll
authors.forename: X
authors.initials: X
authors.lastname: Solans
authors.forename: M
authors.initials: M
authors.lastname: Font-Altaba
authors.forename: J A
authors.initials: JA
authors.lastname: Subirana
mesh_terms: D001482:Base Composition; D003460:Crystallization; D003845:Deoxycytosine Nucleotides; D003849:Deoxyguanosine / Q000031:analogs & derivatives*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D015394:Molecular Structure; D009154:Mutation; D012964:Sodium; D014961:X-Ray Diffraction
chemical_list: D003845:Deoxycytosine Nucleotides; C037781:deoxycytidylyl-(3'-5')-deoxyguanosine; D012964:Sodium; D003849:Deoxyguanosine