George M. Sheldrick wrote:
Perhaps I should mention that with the SHELX method of specifying
the space group symmetry using the symmetry operators, alternative
settings, specified in IT or not, cause no problems. But then we
would not have had this thread (or the H3/R3 and P21221 threads).
What George said. (This is the approach used by the CCP4 C libraries and
clipper for mtzs and maps, and also for the coot-CNS interchange format,
but it is not used for PDB files.)
Is anyone who is involved in the new PDB format willing to campaign for
the compulsory inclusion of the symops (either full set or a minimal set
of generator ops) in the PDB file as a canonical representation of the
spacegroup?
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