Hi Tim, The string 'Fd-3m:1' is recognized by pdbset, but still produces 'F d -3 m :'. I did a test with a single small ligand with coot and if you delete the ':' from the CRYST1 card to make 'F d -3 m' coot happily accepts it and seems to produce the correct symmetry mates. I hope that this way you are able to display your molecule. I agree that there must be a bug somewhere.
Best, Herman -----Original Message----- From: CCP4 bulletin board [mailto:ccp...@jiscmail.ac.uk] On Behalf Of Tim Gruene Sent: Monday, September 06, 2010 1:38 PM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Fd-3m with pdbset Hello, I tried to assign a cell with space group F d -3 m to a PDB file using pdbset. Since it did not recognize the string 'F d -3 m' (nor 'F d -3 m :1') , I used the space group number 227. This resulted in the space group string 'F d -3 m :' in the PDB-file instead of 'F d -3 m :1' as it is listed in syminfo.lib, and hence coot refused to display the symmetry mates for the molecule. When I add the missing '1' in the resulting PDB-file, coot does display the cell, but when I ask to display the symmetry mates, coot chokes and consumed all my cpu power (for 8 molecules present in the unit cell...) until I killed it. I was wondering if this is a known bug in syminfo.lib (and/or the dependent programs) and if there is a way around it (without using phenix.get_me_out_of_here, I could of course use xp instead of coot for such a small molecule). Kind regards, Tim P.S.: The bug in pdbset persits also in pdbset from ccp4-6.1.3 -- -- Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A
