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Nucleic Acids Research, 1987, Vol. 15, No. 21 8577-8591
© 1987

Articles

Analysis of conformational parameters in nucleic acid fragments. I. Single crystals of nucleosides and nucleotides

C.C. Wilson

Neutron Division, Rutherford Appleton Laboratory Chilton, Didcot, Oxon OX11 0QX, UK

Received September 4, 1987. Revised October 9, 1987. Accepted October 9, 1987.

A study has been undertaken of conformational parameters in single crystal structures of nucleosides and nucleotides using the techniques of helical conformational analysis. A "quasi-helix" was generated from the geometry of base-paired structures, using published data extracted from the Cambridge structural database. A total of 54 base-pairs were found in these structures, for each of which were calculaied hydrogen bond parameters, propeller twist, buckle and C1'-C1' separations. These were analysed according to various classifications. Propeller twists are found to show a wide range of values and the magnitude of twist appears to be unrelated to hydrogen bond parameters or C1'-C1' separation. The values of the buckle parameter vary over a smaller range of values and are unrelated to propeller twist magnitude. There is found to be a greater tendency to form homo-base-pairs among compounds containing adenine bases.


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