> What is the reason for the inconsistent data statistics from 'Scalpack' and
> 'Xtriage' ?
The root of the problem is that the "anomalous" data are in fact
almost entirely F+ only - there is just one actual Friedel pair (3, 3,
-4, for whatever that's worth). In situations like these I think you
will find phenix.data_viewer very useful for visualizing what is
wrong, since it will display (in reciprocal space) which reflections
are missing. The statistics output by Xtriage appear to be correct
(although perhaps not very useful for diagnosing the problem); note
that even for the (merged) MTZ file, you have severe incompleteness,
which may cause problems later. (It looked like possible collection
strategy issues, but it's difficult to tell from the reduced data
alone.)
> I scaled my data with 'Scalepack' and got the following statistics (take
> completeness as an example)
>
> Shell I/Sigma in resolution shells:
> Lower Upper % of of reflections with I / Sigma less than
> limit limit 0 1 2 3 5 10 20 >20
> total
> All hkl 8.6 19.9 30.0 37.4 48.7 72.4 94.9 0.0 94.9
I have no idea where Scalepack is getting these numbers - without
seeing the source code I can't even begin to guess. As far as I can
tell they have little relation to reality, since even the merged
non-anomalous data are only 74% complete. Are you certain that the
Scalepack log and the actual reflections file are from the same run?
If so, my suspicion is that this is a bug. (I'm not sure how the data
ended up this way either, unfortunately.)
-Nat