[phenixbb] right symmetry?

[Gabriela Guédez]

Hi Peter,

thanks.

here the Rvalues after rigid body refmac:

                  R          Rfr
P6122      0.371    0.377
P61          0.361    0.369
P31          0.337    0.338  twin
P3121      0.376    0.378  twin
P321        no solution


Now, RvsR stats in P3121 are as following:

R_abs_twin observed data   : 0.155
R_abs_twin calculated data  : 0.372

"Twins with RPS" (Lebedev, Vagin, Murshudov 2006, Acta Cryst. D62,83-95).

But the refinement doesnt look better than P31.

Thanks again. Cheers,

Gabriela


On Sat, Jan 2, 2010 at 5:45 PM, Peter Zwart <phzwart at gmail.com> wrote:

> Hi Gabriela,
>
> Can you give us some more info? What are the excat r-values in all space
> groups?
>
> How does the refinement in p321 or p312 look?
>
> Cheers,
>
> Peter
>
>
> 2010/1/2 Gabriela Guédez <gguedez at gmail.com>:
> > Hi Phenixbb,
> >
> > I have a data that indexes in P6122, also P61 and P31. Data analysis in
> > phenix.xtriage says no twinning is suspected according to the L-test.
> >
> > However, after MR and twin RB refinement, the model improves from P6122
> or
> > P61 to P31 5% Rfacs and 0.5 the FOM.
> >
> > I thought the data might have RPS and twinning not detected with the
> L-test.
> > So, i ran xtriage to compute the RvsR statistics using the
> obs_and_calc.mtz
> > file and the results were:
> >
> >
> > in P61
> > R_abs_twin observed data   : 0.112
> > R_abs_twin calculated data : 0.047
> >
> >
> > in P31
> > R_abs_twin observed data   : 0.117
> > R_abs_twin calculated data : 0.139
> >
> > "misespecified crystal symmetry", according to Lebedev, Vagin, Murshudov
> et
> > al 2006, Acta Cryst. D62,83-95.
> >
> > I would like to know a test that tells me the right symmetry.
> >
> > I appreciate your help. Thanks,
> >
> > Gabriela
> >
> > _______________________________________________
> > phenixbb mailing list
> > phenixbb at phenix-online.org
> > http://phenix-online.org/mailman/listinfo/phenixbb
> >
> >
>
>
>
> --
> -----------------------------------------------------------------
> P.H. Zwart
> Beamline Scientist
> Berkeley Center for Structural Biology
> Lawrence Berkeley National Laboratories
> 1 Cyclotron Road, Berkeley, CA-94703, USA
> Cell: 510 289 9246
> BCSB:     http://bcsb.als.lbl.gov
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-- 
----------------------------------------------------------------------
Gabriela Guédez R.
gabriela.guedez at bzh.uni-heidelberg.de
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