title: The crystal structure of the octamer [r(guauaca)dC]2 with six Watson-Crick base-pairs and two 3' overhang residues.
abstract: The crystal structure of an alternating RNA octamer, r(guauaca)dC (RNA bases are in lower case while the only DNA base is in upper case), with two 3' overhang residues one of them a terminal deoxycytosine and the other a ribose adenine, has been determined at 2.2 A resolution. The refined structure has an Rwork 18.6% and Rfree 26.8%. There are two independent duplexes (molecules I and II) in the asymmetric unit cell, a = 24.95, b = 45.25 and c = 73.67 A, with space group P2(1)2(1)2(1). Instead of forming a blunt end duplex with two a+.c mispairs and six Watson-Crick base-pairs, the strands in the duplex slide towards the 3' direction forming a two-base overhang (radC) and a six Watson-Crick base-paired duplex. The duplexes are bent (molecule I, 20 degrees; molecule II, 25 degrees) and stack head-to-head to form a right-handed superhelix. The overhang residues are looped out and the penultimate adenines of the two residues at the top end (A15) are anti and at the bottom (A7) end are syn. The syn adenine bases form minor groove A*(G.C) base triples with C8-H...N2 hydrogen bonds. The anti adenine in molecule II also forms a triple and a different C2-H...N3 hydrogen bond, while the other anti adenine in molecule I does not, it stacks on the looped out overhang base dC. The 3' terminal deoxycytosines form two stacked hemiprotonated trans d(C.C)+ base-pairs and the pseudo dyad related molecules form four consecutive deoxyribose and ribose zipper hydrogen bonds in the minor groove.
authors.affiliation: Department of Chemistry and Biochemistry, Ohio State University, Columbus 43210, USA.
authors.forename: K
authors.initials: K
authors.lastname: Shi
authors.forename: R
authors.initials: R
authors.lastname: Biswas
authors.forename: S N
authors.initials: SN
authors.lastname: Mitra
authors.forename: M
authors.initials: M
authors.lastname: Sundaralingam
mesh_terms: D000225:Adenine / Q000737:chemistry / Q000378:metabolism; D020137:Base Pair Mismatch / Q000235:genetics*; D020029:Base Pairing / Q000235:genetics*; D001483:Base Sequence; D018360:Crystallography, X-Ray; D003845:Deoxycytosine Nucleotides / Q000737:chemistry / Q000235:genetics*; D003855:Deoxyribose / Q000737:chemistry / Q000378:metabolism; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008969:Molecular Sequence Data; D009692:Nucleic Acid Heteroduplexes / Q000737:chemistry / Q000235:genetics*; D010100:Oxygen / Q000378:metabolism; D011522:Protons; D012313:RNA / Q000737:chemistry* / Q000235:genetics*; D012266:Ribose / Q000737:chemistry / Q000378:metabolism; D014867:Water / Q000378:metabolism
chemical_list: D003845:Deoxycytosine Nucleotides; D009692:Nucleic Acid Heteroduplexes; D011522:Protons; D014867:Water; D003855:Deoxyribose; D012313:RNA; D012266:Ribose; D000225:Adenine; D010100:Oxygen