Molecular structure of the B-DNA dodecamer d(CGCAAATTTGCG)2. An examination of propeller twist and minor-groove water structure at 2.2 A resolution

K J Edwards; D G Brown; N Spink; J V Skelly; S Neidle

doi:10.1016/0022-2836(92)91059-x

Molecular structure of the B-DNA dodecamer d(CGCAAATTTGCG)2. An examination of propeller twist and minor-groove water structure at 2.2 A resolution

J Mol Biol. 1992 Aug 20;226(4):1161-73. doi: 10.1016/0022-2836(92)91059-x.

Authors

K J Edwards¹, D G Brown, N Spink, J V Skelly, S Neidle

Affiliation

¹ Cancer Research Campaign Biomolecular Structure Unit, Institute of Cancer Research, Sutton, Surrey, U.K.

PMID: 1518049
DOI: 10.1016/0022-2836(92)91059-x

Abstract

The crystal structure of the dodecanucleotide duplex d(CGCAAATTTGCG)2 has been solved to 2.2 A resolution and refined to an R-factor of 18.1% with the inclusion of 71 water molecules. The structure shows propeller twists of up to -20 degrees for the A.T base-pairs, although there is probably only one (weak) three-centre hydrogen bond in the six base-pair AT narrow minor-groove region. An extensive ribbon of hydration has been located in this groove that has features distinctive from the classic "spine of hydration". Solvation around phosphate groups is described, with several instances of water molecules bridging between phosphates.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Base Composition
Base Sequence
Crystallization
DNA / chemistry*
Hydrogen Bonding
Models, Molecular
Molecular Sequence Data
Molecular Structure
Nucleic Acid Conformation*
Oligodeoxyribonucleotides / chemistry*
Water / chemistry
X-Ray Diffraction

Substances

Oligodeoxyribonucleotides
Water
DNA