Dear Radu,
Nice to know that your problem is sorted and that you are pleased
with the results you are getting from BUSTER.
Clemens had drafted an answer along exactly the same lines and
circulated it around the team for comments, but we were momentarily
distracted by something else and the CCP4BB experts beat us to it :-)
I should say that this is not a representative case: we usually
respond quickly and spare no pains to give users the help they need.
With best wishes,
Gerard.
--
On Tue, Jun 20, 2017 at 05:02:24PM +0100, [email protected] wrote:
> Hi Robbie, Pietro,
>
> Thank you for the quick replies! I tried this before, but must have messed up
> things afterwards somehow... Anyway, tried again and now Buster works
> beautifully. Indeed the molecule was a couple of unit cells away from the
> origin, as the error message suggests... My fault.
>
> Best wishes,
>
> Radu
>
>
> > Hi Radu,
> > This may be caused by the coordinates being too many unit cells away from
> the
> > origin. In COOT you can easily ?symmetry move coordinates here? to a place
> closer to the origin.
> > Hope this helps,
> > Robbie
> > Sent from my Windows 10 phone
> > Van: [email protected]<mailto:[email protected]>
> > Verzonden: dinsdag 20 juni 2017 16:14
> > Aan: [email protected]<mailto:[email protected]>
> > Onderwerp: [ccp4bb] Error in assignment of symmetry operators
> > Dear All,
> > Apologies for posting a Buster-related question to this list, the
> buster-discuss one seems less active :-) I am trying to run a refinement
> job,
> > and 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.... I'm
> probably making a very silly mistake... But would be very grateful for any
> advice!
> > Best wishes,
> > Radu
> > PS: space group is C2
> > --
> > Radu Aricescu
> > MRC Laboratory of Molecular Biology
> > Francis Crick Avenue
> > Cambridge Biomedical Campus
> > Cambridge CB2 0QH, U.K.
> > tel: +44-(0)1223-267049
> > fax: +44-(0)1223-268305
> > www: http://www2.mrc-lmb.cam.ac.uk/group-leaders/a-to-g/radu-aricescu
