Uma, Before this discussion goes much further, you need to provide more details:
1) putative space group? 2) observed resolution and diffraction anisotropy? 3) how big was the crystal and what was its shape? Was the crystal split? 4) were the data sets taken at different points on the crystal? Is radiation damage a factor? 5) did you just rotate around phi (or omega) to collect the different data sets or did you change the other angular settings? 6) are all your data sets indexed in exactly the same way (a tricky and non-obvious factor for a novice to appreciate). Using pointless on unmerged data sets helps with this. You have a number of unknowns here, and your problem in merging the data sets may be due to radiation damage, non-uniformity in a large crystal, index refinement problems due to diffraction anisotropy, etc. We routinely merge different data sets from a single crystal, which has been translated and rotated about one axis only. We try to index and process the data sets using a common setting matrix (which is easy with XDS). However, sometimes it just does work, but merging pairs of data sets often allowed us to discard the worst offender(s). Good luck, Michael **************************************************************** R. Michael Garavito, Ph.D. Professor of Biochemistry & Molecular Biology 603 Wilson Rd., Rm. 513 Michigan State University East Lansing, MI 48824-1319 Office: (517) 355-9724 Lab: (517) 353-9125 FAX: (517) 353-9334 Email: rmgarav...@gmail.com **************************************************************** On Aug 1, 2012, at 4:37 PM, Uma Ratu wrote: > I notice one thing with my data sets. > > The unit cells is slightly different from each other. For example, one has > a/b/c @ 79/126/83. The other has a/b/c @ 84/127/90. Although they are > collected from the same crystal. > > Is this the reason that I can't index both with same parameter in HKL? And > subsequently, can't integrate and scala together. If so, is there a way that > I can fix it? > > Thank you for your advice > > Uma > On Wed, Aug 1, 2012 at 8:50 AM, Uma Ratu <rosiso2...@gmail.com> wrote: > Dear All: > > I collected 5 data sets from one crystal and would like to process them > together. > > Here is how I did: > > In HKL2000, load the all data sets. "Index" each set. When I try > "Intergrate", the program automatically go through the whole data sets there, > and do not go through. > > I then process data sets by loading one at each time. Index, intergrate and > scale all go through very smoothly. But when I put them together, the program > just goes crazy. > > Thank you for advice > > Uma >
