[ccp4bb] molrep NOSG=-1 (space group checking)

[Francis E Reyes]

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