R1Q6 Pattern centering

[dagewa]

To geometry of diffraction patterns – how were the patterns centered?

[dagewa]

"Section 2.7 discusses the possibility of drift of the beam centre and changes we introduced in DIALS to account for it. We allow for a different beam centre on each image, as long as the drift is smooth. The magnitude of refined beam drift is given in Table 1. It was significant for datasets 1 (~2 px in X & Y) and dataset 3 (2 px in Y) and sub pixel in other cases."

[dagewa]

The CBF images were not "artificially" centred, so any observed beam centre drift is a feature of the experiment, and is modelled as described

[dagewa]

Combining the above into a reply: No procedure was performed to centre the images prior to analysis with DIALS, so any observed beam centre drift is a feature of the experiment. Section 2.7 discusses the possibility of drift of the beam centre and changes we introduced in DIALS to account for it. We allow for a different beam centre on each image, as long as the drift is smooth. The magnitude of refined beam drift is given in Table 1. It was significant for datasets 1 (~2 px in X & Y) and dataset 3 (2 px in Y) and sub pixel in other cases.