Table 1. Data-collection and processing statistics.
Values in parentheses are for the highest resolution shell.
| Crystal 1 | Crystal 1 | Crystal 2 | |
|---|---|---|---|
| No. of crystals | 1 | 1 | 1 |
| Wavelength () | 0.918 | 0.918 | 1.278 |
| Crystal-to-detector distance (mm) | 250 | 250 | 200 |
| Rotation range per image () | 0.3 | 0.3 | 1.0 |
| Total rotation range () | 180 | 180 | 200 |
| Exposure time per image (s) | 5 | 5 | 40 |
| Space group | P21 | C2221 | P21 |
| Resolution range () | 50.02.40 (2.462.40) | 50.02.33 (2.392.33) | 50.02.58 (2.642.58) |
| Unit-cell parameters | |||
| a () | 79.71 | 79.71 | 80.09 |
| b () | 76.00 | 145.40 | 75.86 |
| c () | 82.88 | 75.99 | 82.36 |
| = () | 90 | 90 | 90 |
| () | 118.7 | 90 | 118.2 |
| Mosaicity () | 0.75 | 0.76 | 0.27 |
| Total No. of reflections | 118417 | 126420 | 113675 |
| Unique reflections† | 62005 | 34920 | 53004 |
| Redundancy† | 1.9 (1.7) | 3.6 (2.6) | 2.1 (2.1) |
| I/(I) | 8.42 (2.02) | 9.91 (2.28) | 7.62 (2.08) |
| Completeness (%) | 92.6 (83.4) | 96.1 (70.2) | 97.8 (94.6) |
| R merge (%) | 7.6 (41.7) | 10.0 (43.7) | 9.9 (41.4) |
| R r.i.m. (%) | 10.4 (52.1) | 11.7 (53.2) | 13.5 (55.7) |
| R p.i.m. (%) | 5.4 (28.2) | 4.4 (23.1) | 6.5 (26.9) |
| Overall B factor from Wilson plot (2) | 36.5 | 34.4 | 39.1 |
| Optical resolution () | 1.77 | 1.75 | 1.87 |
†
Bijvoet pairs left unmerged.