_pdbx_diffrn_merge_stat.number_all (The total number of reflections contributing to this data set.)
_pdbx_diffrn_merge_stat.number_obs (The number of reflections satisfying the observed criteria.)
which doesn't make it clear if this refers to
the number of actual measurements
the number of symmetry-unique (merged) reflections
Is there an intrinsic assumption that a datas ection with _pdbx_diffrn_data_section.type_merged = false refers to the former and with _pdbx_diffrn_data_section.type_merged = true refers to the latter?
I can see that an unmerged data-section can only refer to the former (since it doesn't describe the result of an optional merging step). But a merged data section should provide both values as is standard, see e.g. Acta F details. It might be better to use
_pdbx_diffrn_merge_stat.number_all (The total number of measurements contributing to this data set.)
_pdbx_diffrn_merge_stat.number_obs (The total number of symmetry-unique (merged) reflections contributing to this data set.)
which would provide a merged data section with the possibility to use both (as we do in any X-Ray structure paper).
We currently have
The total number of reflections contributing to this data set.)The number of reflections satisfying the observed criteria.) which doesn't make it clear if this refers toIs there an intrinsic assumption that a datas ection with
_pdbx_diffrn_data_section.type_merged = falserefers to the former and with_pdbx_diffrn_data_section.type_merged = truerefers to the latter?I can see that an unmerged data-section can only refer to the former (since it doesn't describe the result of an optional merging step). But a merged data section should provide both values as is standard, see e.g. Acta F details. It might be better to use
The total number of measurements contributing to this data set.)The total number of symmetry-unique (merged) reflections contributing to this data set.) which would provide a merged data section with the possibility to use both (as we do in any X-Ray structure paper).