[phenixbb] detwin data

HUA YUAN hua.yuan at yale.edu
Mon Oct 13 06:11:06 PDT 2008


My concern is about the twin fraction refined in phenix.refine, which is
indicated as 0.50, in contract to 0.36 suggested by phenix.xtriage.
Therefore, I'd like to get a detwinned data and then subject it to
phenix.refine.

The twin las I'm using is "h, -k,-l" in C2 space group.

Thanks,

Hua

On Wed, Oct 8, 2008 at 5:13 PM, Peter Zwart <PHZwart at lbl.gov> wrote:

> Hi,
>
> For what do you need detwinned data? What is your twin fraction / law?
> When twin fraction is above 45%, algebraic detwinning will give weird
> results.
>
>
> Phase info with twinned refinement is not possible with phenix.refine.
>
> P
>
>
>
> 2008/10/8 Ralf W. Grosse-Kunstleve <rwgk at cci.lbl.gov>:
> >> I've used the phenix.refine with its detwin function.  Is there any way
> to
> >> have a detwinned data output so that I can use it for other things.
> >> I tried use CCP4 detwin with the same twin law and twin fraction
> obtained
> >> from Phenix.  However, this didn't work.
> >
> > I hope Peter will comment on this.
> >
> >> Another question is whether I can use "some" phase information, say from
> DM
> >> into Phenix?  I tried to include the PHIDM but Phenix complained about
> it
> >> saying "wrong array".
> >
> > phenix.refine needs Hendrickson-Lattman coefficients. Often they are
> > called HA,HB,HC,HD. I'm not sure if DM produces Hendrickson-Lattman
> > coefficients, but it seems highly likely. You should be able to
> > simply give the DM file with the Hendrickson-Lattman coefficients to
> > phenix.refine; it should pick the arrays automatically. If your Fobs
> > and R-free flags are also in the DM file (in addition to the original
> > data file), phenix.refine may prompt you to specify which copy
> > you want. Then add one of the phenix.refine suggestions to the
> > phenix.refine command line.
> >
> > Ralf
> > _______________________________________________
> > phenixbb mailing list
> > phenixbb at phenix-online.org
> > http://www.phenix-online.org/mailman/listinfo/phenixbb
> >
>
>
>
> --
> -----------------------------------------------------------------
> 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
> BCSB:     http://bcsb.als.lbl.gov
> PHENIX: http://www.phenix-online.org
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