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 >
