Determination of the solution structure of nucleic acid double helices using NOE difference NMR spectroscopy, chemical shift calculations, and computer modeling

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A procedure involving the combined use of NOE measurements, chemical shift shielding calculations, and stereochemical model building is discussed to determine the solution conformation of nucleic acids. Using this procedure it is shown that the DNA, poly(dA)-poly(dT), and the RNA-DNA hybrid, poly(rA)-poly(dT), in solution exist as right-handed B structures and that the heteronomous model is not true for them in solution. Even though both the DNA and the hybrid have the gross morphology of the B form, there are significant differences in the ultimate details such as base displacement, tilt, and twist.