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: [log in to unmask]<mailto:[log in to unmask]>
> Verzonden: dinsdag 20 juni 2017 16:14
> Aan: [log in to unmask]<mailto:[log in to unmask]>
> 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
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