[phenixbb] xtriage to double-check symmetry

[Frank von Delft]

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 <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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>>     
>
>
>
>