[buster-discuss] Error in assignment of symmetry operators

[Dale Tronrud]

   Is the molecule unusually far from the origin?

Dale Tronrud

On 6/20/2017 5:44 AM, A. Radu Aricescu wrote:
> Dear All,
> 
> I am trying to refine a model in Buster, but 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.... Would be very grateful for any advice!
> 
> Best wishes,
> 
> Radu
> PS: space group is C2
> 
> ------------------------------------------
> A. Radu Aricescu, PhD
> 
> University of Oxford
> Wellcome Trust Centre for Human Genetics
> Division of Structural Biology
> Roosevelt Drive, Oxford OX3 7BN
> United Kingdom
> Phone: +44-1865-287564
> Fax: +44-1865-287547
> https://www.strubi.ox.ac.uk/research/a-radu-aricescu
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