Space-group degeneracy in the packing of a non-selfcomplementary Z-DNA hexamer.

The X-ray diffraction pattern of the crystals of the non-selfcomplementary hexadeoxyribonucleotide d(CGCACG).d(CGTGCG) can be indexed in four different space groups: (i) P6(5) and P2(1), with cell parameters a = 17.75 (1), b = 17.76 (1), c = 42.77 (3) A, alpha = 90, beta = 90, gamma = 120 degrees, and (ii) P2(1)2(1)2(1) and C2, with cell parameters a = 17.75 (1), b = 30.74 (2), c = 42.77 (3) A, alpha = 90, beta = 90, gamma = 90 degrees. While the R(merge) for the equivalent reflections in the different space groups indicates that P2(1) is the correct choice in the present case, it is demonstrated that the near degeneracy of the space groups arises out of the fact that the DNA molecule is nearly cylindrical. A perfect cylinder would show perfect degeneracy.