Hi Matt, It worked really well in HKL 2000 reindex option, sorry about the confusion before, I wanted hkl to lhk. as you pointed out the second one gave me what I wanted. thanks, Shya
On Mon, May 7, 2012 at 4:47 PM, Matthew Franklin <mfrank...@nysbc.org>wrote: > 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 > > >
