Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Crystal | A | B |
|---|---|---|
| Diffraction source | BioMAX, MAX IV | BioMAX, MAX IV |
| Wavelength (Å) | 0.980779 | 0.980779 |
| Temperature (K) | 100 | 100 |
| Detector | EIGER 16M | EIGER 16M |
| Crystal-to-detector distance (mm) | 335.7 | 335.7 |
| Rotation range per image (°) | 0.10 | 0.10 |
| Total rotation range (°) | 400 | 400 |
| Exposure time per image (s) | 0.01 | 0.01 |
| Space group | P1 | P212121 |
| a, b, c (Å) | 70.74, 79.57, 86.01 | 79.70, 89.40, 91.93 |
| α, β, γ (°) | 113.32, 98.53, 94.44 | 90.0, 90.0, 90.0 |
| Mosaicity (°) | 0.266 | 0.201 |
| Resolution range (Å) | 47.21–2.65 (2.72–2.65) | 30.0–3.11 (3.29–3.11) |
| Total No. of reflections | 182290 (13800) | 178934 (27911) |
| No. of unique reflections | 47780 (3530) | 12326 (1922) |
| Completeness (%) | 97.4 (97.2) | 99.5 (99.5) |
| Multiplicity | 3.8 (3.9) | 14.5 (14.5) |
| 〈I/σ(I)〉† | 4.3 (1.0) | 9.7 (3.0) |
| R r.i.m. (%) | 24.0 (125.0) | 24.9 (80.6) |
| CC1/2 (%) | 98.2 (51.3) | 99.5 (92.1) |
| Overall B factor from Wilson plot (Å2) | 65.5 | 60.5 |
†
Although 〈I/σ(I)〉 is low in the outer resolution shell, CC1/2 > 50% clearly indicates that the data are usable at the highest given resolution.