On Monday, May 07, 2012 01:42:58 pm Shya Biswas wrote:
> Hi,
> My case is old b is changed to c (scenario 2 as you explained) or hkl is
> changed to hlk. Thanks for the help
hkl -> hkl gives an inverted coordinate system. You don't want that.
Ethan
>
> Shya
>
> On Mon, May 7, 2012 at 4:33 PM, Ethan Merritt <merr...@u.washington.edu>wrote:
>
> > 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
> >
>
--
Ethan A Merritt
Biomolecular Structure Center, K-428 Health Sciences Bldg
University of Washington, Seattle 98195-7742
