Table 2. Data collection and processing.
Values in parentheses are for the outer shell.
| Br-SAD (BrU + 5nt) | High resolution (WT + 5nt) | |
|---|---|---|
| Diffraction source | I04, DLS | I23, DLS |
| Wavelength (Å) | 0.9160 | 3.0240 |
| Temperature (K) | 100 | 80 |
| Detector | EIGER2 XE 16M | PILATUS 12M |
| Rotation range (°) | 0.1 | 0.1 |
| Total rotation range (°) | 360 | 1440 |
| Exposure time (s) | 0.0038 | 0.1 |
| Space group | P6522 | P212121 |
| a, b, c (Å) | 32.0, 32.0, 281.3 | 28.8, 32.4, 78.5 |
| α, β, γ (°) | 90.0, 90.0, 120.0 | 90.0, 90.0, 90.0 |
| Resolution range (Å) | 46.89–2.50 (2.60–2.50) | 27.05–1.94 (1.99–1.94) |
| Total No. of reflections | 120145 (13120) | 130400 (3071) |
| No. of unique reflections | 3624 (366) | 5588 (346) |
| Completeness (%) | 100.0 (99.9) | 97.2 (88.5) |
| Multiplicity | 33.2 (35.8) | 23.3 (8.90) |
| 〈I/σ(I)〉 | 24.8 (0.6) | 25.8 (1.2) |
| CC1/2 | 1.00 (0.39) | 0.97 (0.44) |
| R p.i.m. | 0.017 (1.142) | 0.014 (0.872) |
| Wilson B factor (Å2) | 46.9 | 44.4 |