1BNA

STRUCTURE OF A B-DNA DODECAMER. CONFORMATION AND DYNAMICS

Summary for 1BNA

• Entry DOI: 10.2210/pdb1bna/pdb
• Descriptor: DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3') (2 entities in total)
• Functional Keywords: b-dna, double helix, dna
• Total number of polymer chains: 2
• Total formula weight: 7326.78

Authors

Drew, H.R.,Wing, R.M.,Takano, T.,Broka, C.,Tanaka, S.,Itakura, K.,Dickerson, R.E. (deposition date: 1981-01-26, release date: 1981-05-21, Last modification date: 2024-02-07)

Primary citation

Drew, H.R.,Wing, R.M.,Takano, T.,Broka, C.,Tanaka, S.,Itakura, K.,Dickerson, R.E.
Structure of a B-DNA dodecamer: conformation and dynamics.
Proc.Natl.Acad.Sci.USA, 78:2179-2183, 1981

PubMed Abstract: The crystal structure of the synthetic DNA dodecamer d(CpGpCpGpApApTpTpCpGpCpG) has been refined to a residual error of R = 17.8% at 1.9-A resolution (two-sigma data). The molecule forms slightly more than one complete turn of right-handed double-stranded B helix. The two ends of the helix overlap and interlock minor grooves with neighboring molecules up and down a 2(1) screw axis, producing a 19 degrees bend in helix axis over the 11-base-pair steps of the dodecamer. In the center of the molecule, where perturbation is least, the helix has a mean rotation of 36.9 degrees per step, or 9.8 base pairs per turn. The mean propeller twist (total dihedral angle between base planes) between A . T base pairs in the center of the molecule is 17.3 degrees, and that between C . G pairs on the two ends averages 11.5 degrees. Individual deoxyribose ring conformations as measured by the C5'-C4'-C3'-O3' torsion angle delta, exhibit an approximately Gaussian distribution centered around the C1'-exo position with delta avg = 123 degrees and a range of 79 degrees to 157 degrees. Purine sugars cluster at high delta values, and pyrimidine sugars cluster at lower delta. A tendency toward 2-fold symmetry in sugar conformation about the center of the molecule is detectable in spite of the destruction of ideal 2-fold symmetry by the molecular bending. More strikingly, sugar conformations of paired based appear to follow a "principle of anticorrelation," with delta values lying approximately the same distance to either side of the center value, delta = 123 degrees. This same anticorrelation is also observed in other DNA and DNA . RNA structures.

PubMed: 6941276
DOI: 10.1073/pnas.78.4.2179

Experimental method

X-RAY DIFFRACTION (1.9 Å)