[phenixbb] Twin refinement issues?
Phil Jeffrey
pjeffrey at Princeton.EDU
Thu Apr 9 13:51:20 PDT 2009
While experimenting with twin refinement for a crystal in P321 that
approximates P622 to varying extents, I noticed:
| twin fraction: 0.59 twin operator: -h,-k,l
|
A bug, perhaps ?
This twin fraction would seem to be unlikely, since twin fractions > 0.5
have no meaning. Since this data does not scale well in p622 compared
to some more heavily-twinned datasets on this xtal form I think the twin
fraction is certainly less than 0.5.
Xtriage estimates:
Statistics depending on twin laws
-----------------------------------------------------------------
| Operator | type | R obs. | Britton alpha | H alpha | ML alpha |
-----------------------------------------------------------------
| -h,-k,l | M | 0.150 | 0.343 | 0.347 | 0.283 |
-----------------------------------------------------------------
Unless of course phenix.refine is reporting 2*alpha.
Phenix v1.4-3 Intel Mac OSX 10.5.6
This particular run with:
phenix.refine model-08.pdb pz7e_truncate-unique.mtz
refinement.main.ncs=true strategy=individual_sites+group_adp --overwrite
xray_data.r_free_flags.generate=True twin_law="-h,-k,l"
This is a very early non-finessed model.
Phil Jeffrey
Princeton
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