Re: [phenixbb] detwin data

Hi Hua, I presume there is nothing wrong here... phenix.xtriage gives you an estimate for twin fraction while phenix.refine refines it. So I would be rather surprised if didn't change. Pavel. On 10/13/2008 6:11 AM, HUA YUAN wrote:

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 mailto:[email protected]> 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 mailto:[email protected]>: >> 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 > [email protected] mailto:[email protected] > 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 CCTBX: http://cctbx.sf.net ----------------------------------------------------------------- _______________________________________________ phenixbb mailing list [email protected] mailto:[email protected] http://www.phenix-online.org/mailman/listinfo/phenixbb

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