[phenixbb] Number of unique reflections

Pavel Afonine pafonine at lbl.gov
Tue Oct 20 10:15:52 PDT 2020

Hi Armando,

> We have realise that the output  mtz and mmcif files duplicate the number of miller indices (the number of unique reflections) with respect to those in the mtz input file. We guessed that this correspond to the friedel pairs,

data handling machinery in Phenix (cctbx) counts F+ and F- as 
separately, that is (1, 1, 2) and (-1, -1, -2) are two entries, not one.

> but it is annoying for pdb submission, as the server warns that the observations measured are less that those used in the refinement.
> What shall we do fro correct this issue?

Perhaps talk to PDB stuff and suggest to make the process less annoying...

I'm not sure what we can do at our end. I guess if we count them as one 
then I'm sure some one will come around asking 'why you are counting two 
reflections as one?'.


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