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Hi, <br>
<br>
just a remark. Your data is 2.2A resolution with the R-factors around
30% and the command below tells me that you are refining group
B-factors with one isotropic B per residue. This is most likely not
what you really want to do at this resolution. I would definitely
switch to individual ADP refinement
(strategy=individual_adp+individual_sites).<br>
<br>
Pavel.<br>
<br>
<br>
On 8/12/2008 1:00 PM, hari jayaram wrote:
<blockquote
cite="mid:aad3caa30808121300t7cd62a3ao249985fae1397d14@mail.gmail.com"
type="cite">
<div dir="ltr">Hi I have discovered that my data in the P3 spacegroup
is potentially twinned. Truncate and phenix.xtriage indicate that the
twin fraction is pretty high ( between 0.35 and 0.42).<br>
I am still new to twinned data refinement and still dont know which
twin law to pick from the three possibilities for P3 that xtriage lists.<br>
<br>
I am emailing because , Regardless of the twin law I try ,
phenix.refine crashes with a Segmentation fault on my Mac Pro leopard
10.5.2 running phenix. 1.3b-rc6<br>
The command that ends with a Python crash and segmentation fault is <br>
<br>
Command used:<br>
<br>
phenix.refine cy_p10_2_28.1.pdb cy_p10_2_28.1_unique1.mtz
simulated_annealing=true model.ncs refinement.main.ncs=true --overwrite
refinement.ncs.excessive_distance_limit=None
strategy=group_adp+individual_sites twin_law='-h,-k,l'
refinement.input.xray_data.labels=F_p10-2,SIGF_p10-2 >
phenix_run2_mhmkl_simulanneal.log <br>
<br>
<br>
phenix.xtriage outputs<br>
<br>
Statistics depending on twin laws<br>
------------------------------------------------------------------<br>
| Operator | type | R obs. | Britton alpha | H alpha | ML alpha |<br>
------------------------------------------------------------------<br>
| -h,-k,l | M | 0.100 | 0.406 | 0.407 | 0.393 |<br>
| h,-h-k,-l | M | 0.071 | 0.426 | 0.439 | 0.458 |<br>
| -k,-h,-l | M | 0.090 | 0.411 | 0.417 | 0.415 |<br>
------------------------------------------------------------------ <br>
<br>
Can you tell me if there is something I am doing wrong .<br>
Thanks a tonne for your help<br>
Hari Jayaram<br>
Postdoc , Brandeis University<br>
</div>
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