Hi Ray,
In HKL2000, by default (i.e. - without changing anything manually) for R32/H32, Denzo/Scalepack leads to a .sca file that has hexagonal unit cell parameters in the header but has the space group listed as R32. Scalepack2mtz in ccp4 does not like this mismatch so you have to simply change the space group name from R32 to H32 in the space group box in the "Extra Information for MTZ File" section of the scalepack2mtz gui and all should then be fine.
good luck,
Eric
__________________________
Eric Larson, PhD
Biomolecular Structure Center
Department of Biochemistry
Box 357742
University of Washington
Seattle, WA 98195
On Wed, 11 Aug 2010, xaravich ivan wrote:
> Hello Ray,
> You can contact the author of this paper. It seems they used denzo scalpack for R32.
> Ivan
>
> On Wed, Aug 11, 2010 at 8:53 AM, Eleanor Dodson <[log in to unmask]> wrote:
> If you cant import a file with symmetry labelled R32 but with a=b and alpha=beta = 90, and gamma = 120 then something is
> wrong - the symmetry checking looks at both name and cell.. or at least it used to..
>
> The output mtz would have symmetry name changed to H32, but that is just a name - in each case the sym ops and cell
> should be h32 style..
> Eleanor
>
>
>
>
> Ray Brown wrote:
> Hi, I have read all of the past messages about the confusion of H32 and R32 and I want to get the correct indexing
> sp that I can import the .sca file into CCP4..
>
> I use DENZO and SCALEPACK in HKL2000. If you read the manual then it states that space group R32 should only be
> autoindexed by DENZO on a primitive lattice using the DENZO keyword H32. This indeed gives a primitive unit cell
> and not the hexagonal setting apparently demanded by CCP4 programs.
>
> What do you do next? It is possible in SCALEPACK to reindex the H32 primitive data into a rhombohedral hexagonal
> setting which SCALEPACK calls R32. Or course you cannot import this .sca file into CCP4. Why not?
> I can go into the .sca file and edit the header and change the R32 label to H32. Does this screw up the indexing?
>
> If anybody has successfully used DENZO/SCALEPACK/CCP4 in space group R32 then please tell me how to do it
> correctly.
>
> Cheers.
>
> Ray
> email [log in to unmask]
>
>
>
>
|