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I have a difficult problem of molecular replacement. The space group is
C2 and there are several molecules in the asymmetric unit. I have run
molrep, looking for the self-rotation and a very strong NCS 2-fold axis
appears in the direction of a and c* (15 sigma compared to 22 sigma for
the origin peak). I have run phaser, trying to locate two molecules.
When I load the pdb file given by phaser in Coot, I can observe a 2-fold
axis in some orientation which does not at all correspond to the
expected direction. I have tried to run rotmat with the two rotations
given by phaser and introducing as target the self-rotation given by molrep:
#!/bin/csh -fe
rotmat << eof
CRYSTAL number 1 cell 127.246 83.226 98.349 90. 100.705 90. orth 1 symm 5
INPUT CCP4 ALPHA 20 50 353
CRYSTAL number 2 cell 127.246 83.226 98.349 90. 100.705 90. orth 1 symm 5
INPUT CCP4 ALPHA 214 142 298
TARGET CCP4 OMEGA 180 0 180
OUTPUT CCP4 OMEGA
eof
#
Surprisingly, it gives a hit for this target, but this hit does not
exist in the visual examination with coot. What is wrong ?
--
Prof. Jean-Paul DECLERCQ
Université Catholique de Louvain
Unite CSTR, Laboratoire de cristallographie
Place Louis Pasteur, 1 bte 4
B-1348 Louvain-la-Neuve, Belgium
E-mail : [EMAIL PROTECTED]
Tel : 32 10 472924 Fax : 32 10 472707
http://www.chim.ucl.ac.be/CHIM/UNITES/CSTR/CRIS/cristallo.html
