Hi, i just repeated the MR using the reindexed dataset (hkl to lhk) and it gave me the right solution. thanks, Shya
On Mon, May 7, 2012 at 5:39 PM, Edward A. Berry <ber...@upstate.edu> wrote: > Now given that the MR soluiton was obtained in the (preparing to duck) > "nonstandard" setting, what is the transform to apply to that solution > in pdbset to get the solution in the "standard" setting? Or is it easier > to just repeat the MR? > eab > > Shya Biswas wrote: > >> 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 >> <mailto: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 <tel:%28212%29%20939-0660%**20ext.%209374> >> >> >> >>
