Table 3. Data collection and processing.
The CC1/2 criterion was used to determine the resolution range. Values in parentheses are for the outer shell.
| RelTt NTD (4°C) | RelTt NTD (20°C) | RelTt NTD–GDP–APPNP (20°C) | |
|---|---|---|---|
| Diffraction source | PX1, SOLEIL | PX1, SOLEIL | PX2A, SOLEIL |
| Wavelength (Å) | 1.008 | 0.9786 | 0.9801 |
| Temperature (K) | 100 | 100 | 100 |
| Detector | PILATUS 6M | PILATUS 6M | EIGER |
| Crystal-to-detector distance (mm) | 582.01 | 623.60 | 342.51 |
| Rotation range per image (°) | 0.1 | 0.1 | 0.1 |
| Total rotation range (°) | 190 | 200 | 360 |
| Exposure time per image (s) | 0.1 | 0.1 | 0.1 |
| Space group | P4122 | P41212 | C2 |
| a, b, c (Å) | 88.4, 88.4, 182.7 | 105.7, 105.7, 241.4 | 120.8, 50.3, 86.1 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 111.0, 90.0 |
| Mosaicity (°) | 0.07 | 0.07 | 0.21 |
| Resolution range (Å) | 51.60–2.75 (2.85–2.75) | 240.00–2.90 (2.94–2.90) | 56.36–2.95 (3.06–2.95) |
| Total No. of reflections | 156684 (2496) | 297021 (487) | 67782 (2399) |
| No. of unique reflections | 12385 (223) | 21377 (50) | 6572 (255) |
| Completeness after anisotropic correction (%) | 94.7 (97.9) | 93.7 (90.9) | 91.9 (94.8) |
| Multiplicity | 12.7 (11.2) | 13.9 (9.7) | 10.3 (9.4) |
| 〈I/σ(I)〉 | 10.2 (1.2) | 14.4 (1.2) | 13.8 (2.2) |
| CC1/2 | 1.00 (0.61) | 1.00 (0.45) | 1.00 (0.87) |
| R r.i.m. | 0.21 (1.69) | 0.12 (1.70) | 0.12 (1.1) |
| R p.i.m. | 0.06 (0.52) | 0.05 (0.75) | 0.04 (0.36) |
| Overall B factor from Wilson plot (Å2) | 47.95 | 105.42 | 79.99 |