R1Q10 global refinement

[dagewa]

2.6 global refinement – could you be more specific here – which geometrical parameters and how were refined. What were the error margins, what was the effect on the improved geometry on the final unit cell parameters (including the angles)?

[dagewa]

The parameters that can be refined are the same as for MX, as described previously (Waterman et al. 2016). In contrast with MX, the distance, tau2 and tau3 parameters were fixed to stabilise refinement, whereas other parameters that are free by default remain so. This is described in the final paragraph of section 2.6. Estimated errors on all refined parameters are reported in the refinement debug log files. These are not usually reported in MX data processing, except for errors in the unit cell parameters which have relevance for downstream processing. These are reported for the global, static cells for each dataset in Table 1, with a footnote to make clear that the errors are estimated precisions that come from the least squares procedure and cannot be assumed to denote accuracy of the unit cell.

[dagewa]

Another issue that I think can be closed by using the above comment in reply rather than requiring any changes to the manuscript.