Is it true that HKL adopts the naming convention of putting the screw axes first and then naming a<b<c if possible, whereas CCP4 just makes the cell a<b<c? E.g., would HKL ever output by default a p22121 dataset, or would it automatically be p21212?
JPK On Mon, May 7, 2012 at 3:33 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 > -- ******************************************* Jacob Pearson Keller Northwestern University Medical Scientist Training Program email: j-kell...@northwestern.edu *******************************************
