Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Diffraction source | 22-BM, APS, ANL |
| Wavelength (Å) | 1.06882 |
| Temperature (K) | 100 |
| Detector | MAR225 CCD |
| Crystal-to-detector distance (mm) | 150.0 |
| Rotation range per image (°) | 0.5 |
| Total rotation range (°) | 360 |
| Exposure time per image (s) | 2 |
| Space group | P1 |
| a, b, c (Å) | 40.67, 44.91, 58.09 |
| α, β, γ (°) | 97.62, 99.10, 94.09 |
| Mosaicity (°) | 0.37–0.73 |
| Resolution range (Å) | 50.0–1.65 |
| Total No. of reflections | 176673 |
| No. of unique reflections | 46314 |
| Completeness (%) | 95.1 (69.0†) |
| Multiplicity | 3.8 (2.9) |
| Anomalous completeness (28.37–4.5 Å) (%) | 98.1 |
| Anomalous CC (28.37–4.5 Å) | 0.04 |
| 〈I/σ(I)〉 | 13.1 (1.34‡) |
| R r.i.m. | 0.042 (0.663) |
| R p.i.m. | 0.024 (0.441) |
| Overall B factor from Wilson plot (Å2) | 27.73 |
†
The outer shell is 69% complete owing to the triclinic symmetry.
‡
The crystal clearly diffracted to better than 1.6 Å resolution but the compromise of a cutoff at 1.65 Å was made taking the requirement of ∼70% completeness into account. At 1.71 Å resolution I/σ(I) falls below 2.22.