Re: [phenixbb] xtriage to double-check symmetry

Then I'm afraid I've totally misunderstood what this does, and I don't see it in the docs either. It *sounds* like it would take your data and model, and check whether going to higher symmetry would give as good an agreement. That's obviously not what it does; could you clarify? Thanks! phx Peter Zwart wrote:

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.

HTH

Peter

2009/9/17 Frank von Delft :

...

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 _______________________________________________ phenixbb mailing list [email protected] http://www.phenix-online.org/mailman/listinfo/phenixbb