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
