[phenixbb] rotational pseudosymmetry in P61?

Thomas C. Terwilliger terwilliger at lanl.gov
Wed Dec 23 10:31:21 PST 2009

Hi Gabriela,

I think that if you have a model for your molecule the easiest way is:

phenix.simple_ncs_from_pdb my_pdb_with_two_copies.pdb

which will give you the matrices and RMSD.  If you have no model but heavy
atom sites instead, you can try:

phenix.find_ncs my_mtz.mtz my_sites.pdb

which will try to do the same thing, trying to limit the NCS to operators
that yield similar density in the various copies.

I hope that helps!
-Tom T
>> Hi all,
>> how could i determine the r.m.s.d.  and matrix of the NCS operator that
>> relates two molecules in the asymmetric unit in P61? i would like to know
>> whether there is rotational pseudosymmetry in the crystal because i see
>> peaks for two molecules in the kappa=180º SR map.
>> Thanks a lot!
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