Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| Diffraction source | Beamline 23-ID-B, APS |
| Wavelength (Å) | 1.0332 |
| Temperature (K) | 100 |
| Detector | Dectris EIGER X 16M |
| Crystal-to-detector distance (mm) | 250.0 |
| Rotation range per image (°) | 0.5 |
| Total rotation range (°) | 250 |
| Exposure time per image (s) | 0.5 |
| Space group | P21 |
| a, b, c (Å) | 59.02, 81.67, 71.76 |
| α, β, γ (°) | 90, 110.87, 90 |
| Mosaicity (°) | 0.22 |
| Resolution range (Å) | 45.71–1.65 (1.69–1.65) |
| Total No. of reflections | 326822 (11771) |
| No. of unique reflections | 74330 (4284) |
| Completeness (%) | 97.3 (77.0) |
| Multiplicity | 4.4 (2.7) |
| 〈I/σ(I)〉 | 8.7 (0.5)† |
| R p.i.m. | 0.055 (1.420)† |
| Overall B factor from Wilson plot (Å2) | 29.5 |
†
The low signal-to-noise ratio for the outer shell of data indicates that it is weak and of little informational value, consistent with the finding that refinement against data beyond 2.0 Å resolution failed to decrease R free. For this reason, refinement used data to 2.0 Å resolution only. The value of 〈I/σ(I)〉 decreases to 2.0 at about 1.9 Å resolution.