[phenixbb] xtriage to double-check symmetry

Peter Zwart phzwart at gmail.com
Thu Sep 17 02:45:06 PDT 2009

Hi Frank,

You can use P65 as well. IN p6522 there are no extra operators
(typically),  so not much can be learned (the r value for calculated
data will be zero). You do need to have lower symmetry.



2009/9/17 Frank von Delft <frank.vondelft at sgc.ox.ac.uk>:
> Hi
> We were trying to decide whether a structure is P65 or P6522:  data
> merges fine in latter, and NCS is perfect, but R/Rfree are significantly
> worse (32/37-ish vs 23/28 for P65).
> So I thought I'd listen to xtriage:  seemed easy since I have both data
> and model in P6522, and I ran:
>     phenix.xtriage final.mtz reference.structure.file=final.pdb
> I'm not sure it's done anything, though - at least, I can't find the
> table shown on the 4th-last slide of this presentation:
>    http://aca.hwi.buffalo.edu/HotNews/twinning/zwart.pdf
> Something I said / did not say?  Do I *have* to run it in P1?
> Thanks!
> phx
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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
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PHENIX: http://www.phenix-online.org
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