Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| PitAFL | PitAChy | PitAChyTb | |
|---|---|---|---|
| Diffraction source | BM14, ESRF | ID30, ESRF | ID29, ESRF |
| Wavelength (Å) | 1.7712 | 0.97951 | 1.42379 |
| Temperature (K) | 100 | 100 | 100 |
| Detector | MAR CCD 225 | PILATUS 6M | PILATUS 6M |
| Crystal-to-detector distance (mm) | 163 | 336 | 393 |
| Rotation range per image (°) | 0.5 | 0.1 | 0.1 |
| Total rotation range (°) | 180 | 300 | 360 |
| Exposure time per image (s) | 8 | 0.05 | 0.037 |
| Space group | P21212 | P1 | P1 |
| a, b, c (Å) | 52.27, 422.92, 48.39 | 61.48, 70.87, 82.46 | 61.81, 70.28, 79.88 |
| α, β, γ (°) | 90, 90, 90 | 80.08, 87.02, 87.70 | 79.88, 86.89, 87.18 |
| Resolution range (Å) | 51.87–3.26 (3.26–3.20) | 69.78–2.16 (2.20–2.16) | 61.65–3.00 (3.05–3.00) |
| Total No. of reflections | 129571 | 208886 | 154689 |
| No. of unique reflections | 18638 | 65632 | 26816 |
| Completeness (%) | 99.8 (100.0) | 89.9 (90.5) | 98.0 (95.7) |
| Multiplicity | 7.0 (7.1) | 3.2 (3.2) | 5.8 (5.3) |
| CC1/2 | 0.99 (0.88) | 0.99 (0.85) | 0.99 (0.99) |
| 〈I/σ(I)〉 | 11.6 (2.5) | 14.0 (2.0) | 21.3 (5.9) |
| R meas | 0.178 (0.781) | 0.053 (0.559) | 0.067 (0.178) |
| R p.i.m. | 0.068 (0.290) | 0.029 (0.308) | 0.027 (0.074) |
| Overall B factor from Wilson plot (Å2) | 78 | 46 | 63 |
| DANO/sd(DANO) | 1.06 | — | 1.198 |