[buster-discuss] Error in assignment of symmetry operators

[A. Radu Aricescu]

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

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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