The routine is carried out after merging in the current space group, this is essential for the procedure to work correctly. The *-mask.hkl contains the modified intensities after merging - to do anything else would result in meaningless merging statistics, so it is better to use the merging statistics based on the original hkl file.
The hkl limits in the -mask.cif are clearly wrong - they are the limits for the reflections used in the refinement (CIF item _reflns_limit_*), rather than for the original intensities (CIF item _diffrn_reflns_limit_*) - this will be fixed in the next release. The values used here should be those you obtained for the original file, if you wish you can click "edit CIF items" under the report menu and edit the CIF items here to the correct value. The fact there are only non-negative values for the k and l indices is a consequence of how the indices are mapped to the asymmetric unit in the merging procedure.
In Olex2 you can type
- Code: Select all
which will list you the full merging statistics for the current reflection file - including the hkl ranges for both the entire file, and the range that would be included in the refinement after merging.