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Hi Hua,<br>
<br>
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. <br>
<br>
Pavel.<br>
<br>
<br>
On 10/13/2008 6:11 AM, HUA YUAN wrote:
<blockquote
cite="mid:962b6cf0810130611j4ed665a3m751e69944c7638d2@mail.gmail.com"
type="cite">
<div dir="ltr">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.<br>
<br>
The twin las I'm using is "h, -k,-l" in C2 space group.<br>
<br>
Thanks,<br>
<br>
Hua<br>
<br>
<div class="gmail_quote">On Wed, Oct 8, 2008 at 5:13 PM, Peter Zwart <span
dir="ltr"><<a moz-do-not-send="true" href="mailto:PHZwart@lbl.gov">PHZwart@lbl.gov</a>></span>
wrote:<br>
<blockquote class="gmail_quote"
style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Hi,<br>
<br>
For what do you need detwinned data? What is your twin fraction / law?<br>
When twin fraction is above 45%, algebraic detwinning will give weird
results.<br>
<br>
<br>
Phase info with twinned refinement is not possible with phenix.refine.<br>
<br>
P<br>
<br>
<br>
<br>
2008/10/8 Ralf W. Grosse-Kunstleve <<a moz-do-not-send="true"
href="mailto:rwgk@cci.lbl.gov">rwgk@cci.lbl.gov</a>>:<br>
<div>
<div class="Wj3C7c">>> I've used the phenix.refine with its
detwin function. Is there any way to<br>
>> have a detwinned data output so that I can use it for other
things.<br>
>> I tried use CCP4 detwin with the same twin law and twin
fraction obtained<br>
>> from Phenix. However, this didn't work.<br>
><br>
> I hope Peter will comment on this.<br>
><br>
>> Another question is whether I can use "some" phase
information, say from DM<br>
>> into Phenix? I tried to include the PHIDM but Phenix
complained about it<br>
>> saying "wrong array".<br>
><br>
> phenix.refine needs Hendrickson-Lattman coefficients. Often they
are<br>
> called HA,HB,HC,HD. I'm not sure if DM produces Hendrickson-Lattman<br>
> coefficients, but it seems highly likely. You should be able to<br>
> simply give the DM file with the Hendrickson-Lattman coefficients
to<br>
> phenix.refine; it should pick the arrays automatically. If your
Fobs<br>
> and R-free flags are also in the DM file (in addition to the
original<br>
> data file), phenix.refine may prompt you to specify which copy<br>
> you want. Then add one of the phenix.refine suggestions to the<br>
> phenix.refine command line.<br>
><br>
> Ralf<br>
> _______________________________________________<br>
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><br>
<br>
<br>
<br>
</div>
</div>
--<br>
-----------------------------------------------------------------<br>
P.H. Zwart<br>
Beamline Scientist<br>
Berkeley Center for Structural Biology<br>
Lawrence Berkeley National Laboratories<br>
1 Cyclotron Road, Berkeley, CA-94703, USA<br>
Cell: 510 289 9246<br>
BCSB: <a moz-do-not-send="true" href="http://bcsb.als.lbl.gov"
target="_blank">http://bcsb.als.lbl.gov</a><br>
PHENIX: <a moz-do-not-send="true" href="http://www.phenix-online.org"
target="_blank">http://www.phenix-online.org</a><br>
CCTBX: <a moz-do-not-send="true" href="http://cctbx.sf.net"
target="_blank">http://cctbx.sf.net</a><br>
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