I guess the only real choice is P2 21 21 or P21 21 21 - the absences
alng h00 could be a result of the pseudo-translation.
I cant explain the score - maybe there is something in the documentation?
But I am afraid after refinement in P212121 the resultant model is sure
to give the best score in that SG.
Eleanor
PS - I believe in belt-and-braces. What SG did PHASER suggest with the
original model?
When two programs agree one feels more confident
On 03/15/2011 05:30 PM, Francis E Reyes wrote:
Hi all
I'm checking all space groups under P222 for data that contains a
pseudotranslation. The data integrates in P222 but a 26% PST peak
(0.500, 0.000, 0.23) makes this look like a C2221 cell (see previous
CCP4bb post subject: Let's talk pseudotranslational symmetry (or maybe
it's bad data). I was able to get a solution (2 molecules per ASU
related by PST) in P 21 21 21, and able to build into additional density
and refine to R/Rfree of 0.274/0.317 for 3.5A data. There still a few
uninterpretable blobs (a linker region of about 6 residues) left.
I'm now trying to do the MR of the refined model in all combinations of
P222 via MOLREP (NOSG=-1).
Now I'm trying to interpret the output of molrep.
--- Space Group Checking. ---
I,Nsg,Scor,Cntr: 1 16 P 2 2 2 0.375 5.521
I,Nsg,Scor,Cntr: 2 17 P 2 2 21 0.415 12.143
I,Nsg,Scor,Cntr: 3 1017 P 21 2 2 0.337 1.722
I,Nsg,Scor,Cntr: 4 2017 P 2 21 2 0.327 14.237
I,Nsg,Scor,Cntr: 5 18 P 21 21 2 0.419 5.169
I,Nsg,Scor,Cntr: 6 2018 P 21 2 21 0.414 10.808
I,Nsg,Scor,Cntr: 7 3018 P 2 21 21 0.463 12.357
I,Nsg,Scor,Cntr: 8 19 P 21 21 21 0.621 18.538
Time: 11h 22m 8s Elapsed: 0h 11m 30s
MOLREP(ccp4): Failure
[1] Is there somewhere in the man page or documentation that explains
how 'Scor' is computed?
[2] Based on the results above, it seems that P 21 21 21 is the correct
s.g.?
[3] Why the failure?
Thanks!
F
---------------------------------------------
Francis E. 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
