On Monday, May 07, 2012 01:09:25 pm Shya Biswas wrote:
> Hi all,
> I was wondering if anyone knows how to convert the P21221 to P21212
> spacegroup in HKL2000. I scaled the data set in P21212 in HKL 2000 but I
> got a correct MR solution in P21221 spacegroup.
Shya:
Scaling is done in a point group, not a space group.
The point group P222 contains both space groups P2(1)22(1) and P2(1)2(1)2,
so your original scaling is correct in either case.
It is not clear from your query which of two things happened:
1) The MR solution kept the same a, b, and c axis assignments but made a
different call on whether each axis did or did not correspond to a 2(1) screw.
In this case you don't need to do anything to your files. Just make sure
that you keep the new space group as you go forward into refinement.
2) The MR solution kept the orginal screw-axis identifications but
permuted the axes to the standard setting (non-screw axis is labelled "c").
In this case you will need to construct a file containing the permuted
indices. For example, the reflection originally labeled (h=1 k=2 l=3) is now
(h=3 k=1 l=2). There are several programs that can help you do this,
including the HKL2000 GUI. But you do not need to go back into HKL
if you don't want to. You could, for example, use the ccp4i GUI to
select
-> Reflection Data Utilities
-> Reindex Reflections
Define Transformation Matrix by entering reflection transformation
h=l k=h l=k
Ethan
> I have a script file that
> runs with scalepack but was wondering if there is an easier way to do it
> with HKL2000 gui mode.
> thanks,
> Shya
>
--
Ethan A Merritt
Biomolecular Structure Center, K-428 Health Sciences Bldg
University of Washington, Seattle 98195-7742
