[phenixbb] right symmetry?

Gabriela Guédez gguedez at gmail.com
Sat Jan 2 07:15:33 PST 2010

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,

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