I agree this doesnt seen correct. Are you sure the 2 programs are using
the same otrthogonalisation convention?
Have you tried to run the LOcked rotation in MOLREP?
There are 2 possiblites to search for:
2fold along a or 2-fold along c*
Eleanor
Jean-Paul Declercq wrote:
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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 ?
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