Hi Francis,
a quick insertion of your rotation matrix into CONVROT (by Alexandre
Urzhumtsev) gives the following equivalent polar rotation angles
(definition as in X-PLOR/CNS or Rossmann, 1962):
phi,psi,kappa : 111.86 128.68 133.38 291.86 51.32 226.62
For a proper two-fold, a kappa of 180 degrees would be expected. This
looks (very) improper to me.
Best regards,
Dirk.
Am 21.02.12 14:47, schrieb Francis E Reyes:
Hi all
This structure has the following ncs (output via phenix.simple_ncs_from_pdb)
OPERATOR 1
CENTER: 18.3443 -55.4605 23.0986
ROTA 1: 1.0000 0.0000 0.0000
ROTA 2: 0.0000 1.0000 0.0000
ROTA 3: 0.0000 0.0000 1.0000
TRANS: 0.0000 0.0000 0.0000
OPERATOR 2
CENTER: 37.0405 -23.8676 -14.9388
ROTA 1: -0.5444 -0.2202 0.8094
ROTA 2: 0.8330 -0.0278 0.5526
ROTA 3: -0.0991 0.9751 0.1985
TRANS: 45.3456 -78.7231 53.0085
It looks two-foldish but I'm not sure if it's proper or improper. (I'm trying
to rationalize the lack of peaks on the self rotation maps).
Any help would be appreciated.
F
---------------------------------------------
Francis E. Reyes M.Sc.
215 UCB
University of Colorado at Boulder
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Dirk Kostrewa
Gene Center Munich
Department of Biochemistry
Ludwig-Maximilians-Universität München
Feodor-Lynen-Str. 25
D-81377 Munich
Germany
Phone: +49-89-2180-76845
Fax: +49-89-2180-76999
E-mail: kostr...@genzentrum.lmu.de
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