Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Diffraction source | Beamline 17-ID, Advanced Photon Source | |
| Wavelength (Å) | 1.0 | |
| Temperature (K) | 100 | |
| Detector | PILATUS 6M | |
| Crystal-to-detector distance (mm) | 350 | |
| Rotation range per image (°) | 0.25 | |
| Total rotation range (°) | 360 | |
| Exposure time per image (s) | 0.168 | |
| Space group | P1 | |
| a, b, c (Å) | 55.8, 58.5, 60.5 | |
| α, β, γ (°) | 78.8, 79.8, 66.1 | |
| Mosaicity (°) | 0.32–0.43 | |
| Scaling | Isotropic | Anisotropic† |
| Resolution range (Å) | 50.0–2.50 (2.56–2.50) | 58.97–1.85 (2.19–1.85) |
| Total No. of reflections | 78465 (4111) | 93846 (4769) |
| No. of unique reflections | 22688 (1167) | 27255 (1363) |
| Completeness (%) | 95.8 (97.6) [spherical] | 85.2 (47.2) [ellipsoidal] |
| Multiplicity | 3.5 (3.5) | 3.5 (3.5) |
| 〈I/σ(I)〉 | 9.2 (2.3) | 8.0 (1.5) |
| R r.i.m. | 0.058 (0.617) | 0.045 (0.657) |
| CC1/2 | 0.996 (0.804) | 0.994 (0.274) |
| Overall B factor from Wilson plot (Å2) | 50.3‡ | |
†
Ellipsoid defined by three axes: 0.693a* + 0.630b* − 0.350c* extended to 2.43 Å; −0.057a* + 0.770b* + 0.636c* extended to 2.59 Å; 0.648a* − 0.056b* + 0.760c* extended to 1.84 Å; B 11 = −10.5 Å2, B 22 = 15.5 Å2, B 33 = −5.0 Å2, B 23 = 15.7 Å2, B 31 = −15.4 Å2, B 12 = 4.3 Å2.
‡
Calculated by BUSTER (Bricogne et al., 2019 ▸).