On Wednesday 17 June 2009 15:10:52 Frank von Delft wrote:
> Hi, any particularly cogent reason why the order of symops is different
> in coot and ccp4? (E.g. below: P6522.)
Hmm.
I thought that the symops were taken from the *.mtz file
in preference to any external source.
Over on the ccp4bb list we're just thrashing a related set
of problems that seems to arise from _not_ using the info in
the *.mtz file, and I think the consensus seems to be that
any remaining programs/libraries that look them up all over
again will be changed so that they don't.
I may have that wrong about the proposed change, but in any
event the topic is under consideration.
Ethan
> It's fantastically annoying, e.g. when trying to reconstruct symmetry
> mates via ccp4, if the symop number is not what is shown in the coot
> status bar. Or e.g. when trying to sort out inter-unit cell
> disulphides. Etc.
>
> phx.
>
>
> .....................................
> CCP4 (SYMOP.LIB)
> X,Y,Z
> -Y,X-Y,2/3+Z
> Y-X,-X,1/3+Z
> -X,-Y,1/2+Z
> Y,Y-X,1/6+Z
> X-Y,X,5/6+Z
> Y,X,2/3-Z
> X-Y,-Y,-Z
> -X,Y-X,1/3-Z
> -Y,-X,1/6-Z
> Y-X,Y,1/2-Z
> X,X-Y,5/6-Z
>
> COOT (syminfo.lib)
> symop x,y,z
> symop x-y,x,z+5/6
> symop -y,x-y,z+2/3
> symop -x,-y,z+1/2
> symop -x+y,-x,z+1/3
> symop y,-x+y,z+1/6
> symop -y,-x,-z+1/6
> symop x-y,-y,-z
> symop x,x-y,-z+5/6
> symop y,x,-z+2/3
> symop -x+y,y,-z+1/2
> symop -x,-x+y,-z+1/3
>
--
Ethan A Merritt
Biomolecular Structure Center
University of Washington, Seattle 98195-7742
