Table 2. Statistics for the integration and merging of the rotation and still data.
EVAL, Monte Carlo | EVAL, Lorentz corrected | EVAL, partiality corrected | |||||||
---|---|---|---|---|---|---|---|---|---|
EVAL, rotation | CrystFEL, all stills | Consecutive stills | All stills | Consecutive stills | All stills | Consecutive stills | All stills | ||
Unit cell | Image | Image | Image | Image | Single | Image | Image | ||
No. of reflections | 106021 | 733504 | 320139 | 325753 | 657782 | ||||
No. unique† | 8291 | 8301 | 8328 | 8352 | |||||
Multiplicity | 12.8 | 88.4 | 38.6 | 39.1 | 78.8 | ||||
Completeness (%) | 100 | 100 | 100 | 99.0 | 99.2 | ||||
CC1/2 (%) | 100 | 87.4 (80.3) | 94.1 (88.6) | 88.6 (79.9) | 94.3 (88.5) | 97.3 (90.9) | 95.3 (88.1) | 97.5 (90.9) | |
I/(I) | 13.9 (1.7) | ‡ | ‡ | ‡ | ‡ | ‡ | ‡ | ‡ | |
I/(I), merged | 47.7 (20.3) | 10.1 (5.7) | 8.0 (5.1) | 11.5 (7.4) | 8.1 (5.4) | 11.8 (7.7) | 12.0 (7.4) | 11.0 (6.6) | 15.1 (9.0) |
R int § (%) | 3.8 (7.1) | 106.2 (94.5) | 104.9 (91.2) | 108.0 (97.1) | 106.5 (94.4) | 57.5 (58.1) | 62.6 (62.6) | 63.8 (63.4) | |
Post-refinement | |||||||||
I/(I), merged | 13.2 (7.9) | 13.8 (8.2) | 18.4 (10.8) | ||||||
R int § (%) | 55.7 (56.1) | 54.4 (54.5) | 55.7 (55.1) |
Point group 4/mmm.
Still data are not scaled by SADABS like the rotation data and no error model is determined for . In the merging step is determined from the internal standard deviation .
R int = , where the summations runs over all N unique reflections h and equivalents.