[phenixbb] So I think I have a twinning problem... ?

Francis E Reyes Francis.Reyes at Colorado.EDU
Mon Sep 10 16:20:21 PDT 2007

Hi all

The short of the long is that phenix.xtriage on a C2 data set shows  
twinning with 3 twinning operators (-h,-k-l -k-h-l and k,h,-l).   
Pushing it through twin_utils, the soution k,h,-l gives an r/rfree of  
0.30 and 0.3014 when the twin fraction is 0.352 .

The question is where to go from here? I try to phenix.refine the  
same model in phenix.xtriage (except the mtz file is from the latest  
round of refinement of that model) and the R/Rfree on macro cycle =2   
is 30 and 34 . Unfortunately, it doesn't seem to finish the  
refinement, I get a seg fault.  In the def file for the refinement I  
set twinning = True and twin_law = k,h,-l .

I tried to subject the same model and the .ref file to an autobuild  
passing in a .eff file for refinement specifying the twin_law, and  
again I get a segfault / crash when refining the input model.

Please advise!

Francis Reyes M.Sc.
215 UCB
University of Colorado at Boulder

gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D

8AE2 F2F4 90F7 9640 28BC  686F 78FD 6669 67BA 8D5D

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