I am examining packing in several space groups by issuing the command
symexp foo, foo.pdb, sele, 10
If I select the whole reference molecule, I think that I should get
all the symmates within 10 A displayed. But for one of the crystals
that I am dealing with,
CRYST1 29.24 44.19 107.67 90.0 90.0 90.0 P 21 21 21 8
only four molecules are generated, the molecules are on top of one
another, and also are so far from each other that the packing can't
be real. The cell has 22% solvent. In Coot, however, this same
molecule and the "Cell & Symmetry" command gives rise to symmates
that look right and don't clash with each other.
Help in figuring this out? I am using MacPyMol 1.1r1 on a ppc 10.4.11
thanks,
Dave
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