NiDPPE data recorded as part of beamline commissioning at Diamond Light Source I19-1

This is an example data set recorded as part of beamline commissioning, consisting of a 360-degree phi scan with two-theta = 0 followed by three 170-degree omega scans with phi = 0, 120, 240 with two-theta offset to 30-degrees. Data recorded with a Pilatus 2M detector with 320um sensor, so the detector sensitivity needs to be considered carefully. Automatic processing using xia2 & DIALS gives:

High resolution limit                         0.65      3.56      0.65
Low resolution limit                         11.33     11.33      0.66
Completeness                                 98.2     99.1     69.8
Multiplicity                                  6.1     12.9      1.6
I/sigma                                      12.0     71.2      0.9
Rmerge                                      0.044    0.021    0.490
Rmeas(I)                                    0.047    0.022    0.674
Rmeas(I+/-)                                 0.047    0.022    0.674
Rpim(I)                                     0.016    0.006    0.460
Rpim(I+/-)                                  0.016    0.006    0.460
CC half                                     1.000    1.000    0.732
Total observations                          57622    890    547
Total unique                                9400    69    332
Assuming spacegroup: P 1 21/n 1
Unit cell:
9.417  17.109  15.392
90.000 100.851  90.000