Re: [phenixbb] right symmetry?

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 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 :

...

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

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-- ----------------------------------------------------------------- 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 PHENIX: http://www.phenix-online.org CCTBX: http://cctbx.sf.net ----------------------------------------------------------------- _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb

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