Hi Robbie, Pietro, Thank you for the quick replies! I tried this before, but must have messed up things afterwards somehow... Anyway, tried again and now Buster works beautifully. Indeed the molecule was a couple of unit cells away from the origin, as the error message suggests... My fault.
Best wishes, Radu > Hi Radu, > This may be caused by the coordinates being too many unit cells away from the > origin. In COOT you can easily symmetry move coordinates here to a place closer to the origin. > Hope this helps, > Robbie > Sent from my Windows 10 phone > Van: r...@mrc-lmb.cam.ac.uk<mailto:r...@mrc-lmb.cam.ac.uk> > Verzonden: dinsdag 20 juni 2017 16:14 > Aan: CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK> > Onderwerp: [ccp4bb] Error in assignment of symmetry operators > Dear All, > Apologies for posting a Buster-related question to this list, the buster-discuss one seems less active :-) I am trying to run a refinement job, > and hit the following problem: > ERROR : [run_buster-0046] unable to create initial SCREEN > output with gelly - see > refine/01-BUSTER/Cycle-1/gelly_screen.log) > Looking in the gelly_screen.log, the problem reported is: > Getting symmetry operators from TNT. > gelly will classify symmetry using pdb-like convention: > SYMOP SYMMETRY > NNNMMM OPERATOR > 1555 X,Y,Z > 2555 -X,Y,-Z > 3555 1/2+X,1/2+Y,Z > 4555 1/2-X,1/2+Y,-Z > where NNN -> operator number and MMM -> translation vector > *** ERROR in assignment of symmetry operators NNNMMM (M<1 or M>9). *** ERROR maybe the molecules are far away from the origin. > I tried everything I could think of to fix this, no luck so far.... I'm probably making a very silly mistake... But would be very grateful for any advice! > Best wishes, > Radu > PS: space group is C2 > -- > Radu Aricescu > MRC Laboratory of Molecular Biology > Francis Crick Avenue > Cambridge Biomedical Campus > Cambridge CB2 0QH, U.K. > tel: +44-(0)1223-267049 > fax: +44-(0)1223-268305 > www: http://www2.mrc-lmb.cam.ac.uk/group-leaders/a-to-g/radu-aricescu
