"Scale constant" in Aimless or Scala should do it. I should probably make that automatic.
I should probably also add a CIF reader to Pointless. Is there a good (easy) C++ one out there? Phil Sent from my iPad On 12 Feb 2013, at 08:08, Jens Kaiser <kai...@caltech.edu> wrote: > Ethan, > The last time I attempted similar things, I had to run rotaprep to > convince scala of using most things that did not come directly out of > mosflm, but that was before the pointless days. > As the reflections are already scaled in P1, I would consider it safe > to rely on the Pointless Rmerge -- but that's just a guess (and you > can't do much with the data downstream). I would assume sftools might be > able to merge the reindexed file output by pointless. > Nevertheless, if I were faced with the same problem nowadays, I would > convert to a shelx hkl file and use xprep for the merging and statistics > -- that's "painless". > > Cheers, > > Jens > > On Mon, 2013-02-11 at 13:56 -0800, Ethan Merritt wrote: >> Hi all, >> >> I've downloaded a structure factor file from the PDB that presents >> itself as being triclinic. It contains F, sig(F), and Rfree only. >> The P1-ness of this structure is dubious, however. >> >> Pointless is 99.6% sure it's orthorhombic and puts out an mtz file >> in P212121 containing >> I SIGI BATCH M/ISYM >> >> where the batch numbers are all 1 and ISYM runs from 1 to 8. >> So far so good, but now I'm stuck. I can't persuade Scala >> or Aimless to merge the symmetry mates and report a merging >> R factor. Is there a trick to this? Some other program sequence? >> >> Ethan >>
