Table 2. Data collection and processing.
Values in parentheses are for the outer shell.
| Form I (SeMet) | Form II (native) | Form III (native) | |
|---|---|---|---|
| Diamond beamline | I03 | I04 | I04 |
| Wavelength (Å) | 0.9795 | 0.9763 | 0.9763 |
| Temperature (K) | 100 | 100 | 100 |
| Detector | ADSC Q315r | PILATUS 6M-F | PILATUS 6M-F |
| Crystal-to-detector distance (mm) | 288 | 320 | 553 |
| Rotation range per image (°) | 1.0 | 0.1 | 0.1 |
| Total rotation range (°) | 360 | 360 | 360 |
| Exposure time per image (°) | 0.5 | 0.1 | 0.1 |
| Space group | P212121 | P212121 | P321 |
| Unit-cell parameters (Å, °) | a = 83.9, b = 89.3, c = 101.5, α = β = γ = 90 | a = 76.5, b = 90.4, c = 102.4, α = β = γ = 90 | a = b = 86.1, c = 73.0, α = β = 90, γ = 120 |
| Molecules in the asymmetric unit | 3 | 3 | 1 |
| Mosaicity (°) | 0.40 | 0.75 | 1.61 |
| Resolution range (Å) | 101.5–2.2 (2.27–2.21) | 61.3–1.7 (1.73–1.68) | 43.0–3.5 (3.69–3.50) |
| Total No. of reflections | 557946 | 271723 | 32977 |
| No. of unique reflections | 38676 | 78019 | 4149 |
| Completeness (%) | 100 (100) | 96.2 (95.6) | 99.7 (99.8) |
| Redundancy | 14.4 (14.7) | 3.5 (3.6) | 7.9 (8.2) |
| Anomalous completeness (%) | 100 (100) | n.a. | n.a. |
| Anomalous redundancy | 7.6 | n.a. | n.a. |
| 〈I/σ(I)〉 | 19.4 (4.0) | 4.7 (2.2) | 10.7 (3.2) |
| R r.i.m. (%) | 11.7 | 10.2 | 10.5 |
| Overall B value from Wilson plot (Å2) | 34.9 | 21.5 | 93.6 |