On Sunday, October 17, 2010, Daniel Bonsor wrote:
> Hi all,
>
> This maybe a simple/stupid question. I collected data at the synchrotron,
> integrated and scaled the data in P222 using HKL2000, though I should of
> scaled the data as P212121.
Stop right there.
You were correct to index and integrate in P222. This is the point group.
The integration is valid for all space groups within the point group.
If you later on decide that the space group is P212121, no re-indexing is
necessary.
Certainly no re-scaling is necessary.
A slight problem can arise with some programs if the space group turns out to
be P21212 or one of the other members of the point group where not all of the
axes exhibit a 2_1 screw. In this case the canonical ordering of the axes
may change. But even so you would not need to rescale the data, only permute
the indices.
Ethan
>
> When I try to reindex using Reindex I get a message of
>
> !!!! You are changing the symmetry of merged data are you SURE you know what
> you are doing!!!!
> WARNING: ** Symmetry change of merged data **
>
> I am unsure of what I am doing in this case. Currently I cannot reprocess the
> data as I do not have a working version of HKL2000. So my question is can I
> reindex scaled data and what I should be doing with the GUI of reindex?
>
> Thanks in advance for advice.
>
> Just in case it is important my cell dimensions are 109.9280 160.3030
> 186.2200 90.0000 90.0000 90.0000 and the resolution is 2.7 Angstrom.
