[buster-discuss] Error in assignment of symmetry operators

[A. Radu Aricescu]

Hi Dale,

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.

Best wishes,

Radu


---- 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?
>
>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
>> _______________________________________________
>> buster-discuss mailing list
>> buster-discuss at globalphasing.com
>> https://www.globalphasing.com/mailman/listinfo/buster-discuss
>> 
>_______________________________________________
>buster-discuss mailing list
>buster-discuss at globalphasing.com
>https://www.globalphasing.com/mailman/listinfo/buster-discuss