[buster-discuss] Error in assignment of symmetry operators
A. Radu Aricescu
radu at strubi.ox.ac.uk
Tue Jun 20 19:01:56 CEST 2017
The molecule was a couple of unit cells away, and indeed moving it closer to the origin solved the problem. The error message suggested this correctly, and I must have made a mistake when trying to do the move first time. But now it all works very well.
---- Original message ----
>Date: Tue, 20 Jun 2017 09:21:05 -0700
>From: "buster-discuss" <buster-discuss-bounces at globalphasing.com> (on behalf of Dale Tronrud <detBB at daletronrud.com>)
>Subject: Re: [buster-discuss] Error in assignment of symmetry operators
>To: buster-discuss at globalphasing.com
> 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
>> buster-discuss mailing list
>> buster-discuss at globalphasing.com
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