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