Table 3. Data collection and processing.
Values in parentheses are for the outer shell.
| GR839/GSK513 | GW197 | |
|---|---|---|
| Diffraction source | Rigaku FR-E | I02, DLS |
| Wavelength (Å) | 1.54178 | 0.97950 |
| Temperature (K) | 100 | 100 |
| Detector | Saturn A200 | PILATUS 6M-F |
| Crystal-to-detector distance (mm) | 80 | 345.75 |
| Rotation range per image (°) | 0.5 | 0.5 |
| Total rotation range (°) | 153 | 180 |
| Exposure time per image (s) | 60 | 0.2 |
| Space group | C2 | C2 |
| a, b, c (Å) | 119.796, 63.630, 71.430 | 120.303, 64.117, 71.600 |
| α, β, γ (°) | 90.00, 92.84, 90.00 | 90.000, 92.696, 90.000 |
| Resolution range (Å) | 71.342–1.835 (1.958–1.835) | 71.521–1.647 (1.736–1.647) |
| Total No. of reflections | 122457 (6505) | 171154 (7541) |
| No. of unique reflections | 37882 (1896) | 52406 (2618) |
| Completeness† (%) | 89.8 (49.0) | 85.1 (32.4) |
| Multiplicity | 3.2 (3.4) | 3.3 (2.9) |
| 〈I/σ(I)〉 | 7.9 (1.4)‡ | 21.6 (1.6)§ |
| R meas | 0.110 (0.793) | 0.033 (0.582) |
| Overall B factor from Wilson plot (Å2) | 20 | 27 |
Resolution cutoff applied based on ellipsoidal diffraction limits.
The overall estimate of the ellipsoidal resolution limit from Mn〈I/σ(I)〉 > 1.2 is 1.835 Å. From Mn〈I/σ(I)〉 ≥ 2.00, R p.i.m. ≤ 0.6, CC1/2 ≥ 0.30, resolution limit = 2.089 Å and outer shell completeness (2.096–2.089 Å) = 95.9%. Anisotropic resolution limits as determined by STARANISO: 1.820, 1.891 and 2.015 Å. Delta-B tensor: B 11 = −6.40, B 22 = 4.54, B 33 = 1.86, B 31 = 2.33.
The overall estimate of the ellipsoidal resolution limit from Mn〈I/σ(I)〉 > 1.2 is 1.647 Å. From Mn〈I/σ(I)〉 ≥ 2.00, R p.i.m. ≤ 0.6, CC1/2 ≥ 0.30, resolution limit = 1.751 Å and outer shell completeness (1.757–1.751 Å) = 89.2%. Anisotropic resolution limits as determined by STARANISO: 1.636, 1.688 and 1.795 Å. Delta-B tensor: B 11 = −6.28, B 22 = 3.49, B 33 = 2.79, B 31 = 3.39.