[phenixbb] xtriage to double-check symmetry
Frank von Delft
frank.vondelft at sgc.ox.ac.uk
Thu Sep 17 03:09:29 PDT 2009
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?
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.
> 2009/9/17 Frank von Delft <frank.vondelft at sgc.ox.ac.uk>:
>> 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:
>> Something I said / did not say? Do I *have* to run it in P1?
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>> phenixbb at phenix-online.org
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