[buster-discuss] Error in assignment of symmetry operators
detBB at daletronrud.com
Tue Jun 20 18:21:05 CEST 2017
Is the molecule unusually far from the origin?
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
> 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,
> 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
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