1WQZ: Complicated water orientations in the minor groove of B-DNA decamer D(CCATTAATGG)2 observed by neutron diffraction measurements

Citation:
Abstract
It has long been suspected that the structure and function of a DNA duplex can be strongly dependent on its degree of hydration. By neutron diffraction experiments, we have succeeded in determining most of the hydrogen (H) and deuterium (D) atomic positions in the decameric d(CCATTAATGG)2 duplex. Moreover, the D positions in 27 D2O molecules have been determined. In particular, the complex water network in the minor groove has been observed in detail. By a combined structural analysis using 2.0 A resolution X-ray and 3.0 A resolution neutron data, it is clear that the spine of hydration is built up, not only by a simple hexagonal hydration pattern (as reported in earlier X-ray studies), but also by many other water bridges hydrogen-bonded to the DNA strands. The complexity of the hydration pattern in the minor groove is derived from an extraordinary variety of orientations displayed by the water molecules.
PDB ID: 1WQZDownload
MMDB ID: 74408
PDB Deposition Date: 2004/10/7
Updated in MMDB: 2011/09
Experimental Method:
neutron diffraction
Resolution: 3  Å
Source Organism:
Biological Unit for 1WQZ: dimeric; determined by author
Molecular Components in 1WQZ
Label Count Molecule
Nucleotide(1 molecule)
2
5'-d(*cp*cp*ap*tp*tp*ap*ap*tp*gp*g)-3'
Molecule annotation
* Click molecule labels to explore molecular sequence information.

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