Water and Ions in a High Resolution Structure of B-DNA*

A detailed picture of hydration and counterion location in the B-DNA duplex d(GCGAATTCG) is presented. Detailed data have been obtained by single crystal x-ray diffraction at atomic resolution (0.89 Å) in the presence of Mg2+. The latter is the highest resolution ever obtained for a B-DNA oligonucleotide. Minor groove hydration is compared with that found in the Na+ and Ca2+ crystal forms of the related dodecamer d(CGCGAATTCGCG). High resolution data (1.45 Å) of the Ca2+ form obtained in our laboratory are used for that purpose. The central GAATTC has a very stable hydration spine identical in all cases, independent of duplex length and crystallization conditions (counterions, space group). However, the organization of the water molecules (tertiary and quaternary layers) associated with the central spine vary in each case.

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