On 5/7/12 4:09 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. 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
Hi Shya -
Under the Scale tab of HKL2000, you'll see a button near the bottom
labeled "Reindex". Clicking this brings up a dialog box with the
reindexing conventions appropriate to your spacegroup. For P
orthorhombic, there are only two choices: hkl -> klh, or hkl -> lhk. If
you have P21221, and want to go to P21212, you want hkl ->lhk.
HOWEVER, there seems to be a bug in this particular reindexing (or maybe
the options are written confusingly). You want to choose the "wrong"
option (number 2 in the list presented), as the two options seem to be
reversed. You'll know that you got it right by inspection of the
scaling log file - look at the systematic absence table at the bottom.
Also check that the unit cell axes were permuted in the correct way -
you want your old b axis to be your new c axis.
Once you select the correct reindexing (make sure you apply it to all
datasets being scaled at the same time), you click "Reindex" in the
popup dialog, and this triggers another round of scaling with the
reindexing included. This reindexing is "sticky" - you don't need to
select it again for subsequent rounds of scaling.
Hope that helps - feel free to contact me if you want more explanation.
- Matt
--
Matthew Franklin, Ph. D.
Senior Scientist
New York Structural Biology Center
89 Convent Avenue, New York, NY 10027
(212) 939-0660 ext. 9374
