"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 <[log in to unmask]> 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
>>
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