Hi Peter,<br><br>thanks. <br><br>here the Rvalues after rigid body refmac:<br><br> R Rfr <br>P6122 0.371 0.377<br>P61 0.361 0.369<br>P31 0.337 0.338 twin<br>P3121 0.376 0.378 twin <br>
P321 no solution<br><br><br>Now, RvsR stats in P3121 are as following: <br><br>R_abs_twin observed data : 0.155<br>R_abs_twin calculated data : 0.372<br>
<br>"Twins with RPS" (Lebedev, Vagin, Murshudov 2006, Acta Cryst. D62,83-95).<br><br>But the refinement doesnt look better than P31.<br><br>Thanks again. Cheers,<br><br>Gabriela<br> <br><br><div class="gmail_quote">
On Sat, Jan 2, 2010 at 5:45 PM, Peter Zwart <span dir="ltr"><<a href="mailto:phzwart@gmail.com" target="_blank">phzwart@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Hi Gabriela,<br>
<br>
Can you give us some more info? What are the excat r-values in all space groups?<br>
<br>
How does the refinement in p321 or p312 look?<br>
<br>
Cheers,<br>
<br>
Peter<br>
<br>
<br>
2010/1/2 Gabriela Guédez <<a href="mailto:gguedez@gmail.com" target="_blank">gguedez@gmail.com</a>>:<br>
<div><div></div><div>> Hi Phenixbb,<br>
><br>
> I have a data that indexes in P6122, also P61 and P31. Data analysis in<br>
> phenix.xtriage says no twinning is suspected according to the L-test.<br>
><br>
> However, after MR and twin RB refinement, the model improves from P6122 or<br>
> P61 to P31 5% Rfacs and 0.5 the FOM.<br>
><br>
> I thought the data might have RPS and twinning not detected with the L-test.<br>
> So, i ran xtriage to compute the RvsR statistics using the obs_and_calc.mtz<br>
> file and the results were:<br>
><br>
><br>
> in P61<br>
> R_abs_twin observed data : 0.112<br>
> R_abs_twin calculated data : 0.047<br>
><br>
><br>
> in P31<br>
> R_abs_twin observed data : 0.117<br>
> R_abs_twin calculated data : 0.139<br>
><br>
> "misespecified crystal symmetry", according to Lebedev, Vagin, Murshudov et<br>
> al 2006, Acta Cryst. D62,83-95.<br>
><br>
> I would like to know a test that tells me the right symmetry.<br>
><br>
> I appreciate your help. Thanks,<br>
><br>
> Gabriela<br>
><br>
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<br>
--<br>
-----------------------------------------------------------------<br>
P.H. Zwart<br>
Beamline Scientist<br>
Berkeley Center for Structural Biology<br>
Lawrence Berkeley National Laboratories<br>
1 Cyclotron Road, Berkeley, CA-94703, USA<br>
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</blockquote></div><br><br clear="all"><br>-- <br>----------------------------------------------------------------------<br>Gabriela Guédez R.<br><a href="mailto:gabriela.guedez@bzh.uni-heidelberg.de" target="_blank">gabriela.guedez@bzh.uni-heidelberg.de</a><br>