Table 2. Data collection and processing.
Values in parentheses are for the outer shell.
| Variant | D499N | W527H | GGG | S531E |
|---|---|---|---|---|
| Diffraction source | 12-2, SSRL | 9-2, SSRL | 9-2, SSRL | 9-2, SSRL |
| Wavelength (Å) | 0.97946 | 0.97946 | 0.97946 | 0.97946 |
| Temperature (K) | 100 | 100 | 100 | 100 |
| Detector | PILATUS 6M | PILATUS 6M | PILATUS 6M | PILATUS 6M |
| Crystal-to-detector distance (mm) | 416 | 350 | 385 | 430 |
| Rotation range per image (°) | 0.15 | 0.15 | 0.15 | 0.15 |
| Total rotation range (°) | 110 | 180 | 360 | 360 |
| Exposure time per image (s) | 0.2 | 0.2 | 0.2 | 0.2 |
| Space group | P21212 | P21212 | P1 | P21 |
| a, b, c (Å) | 120.57, 204.66, 112.33 | 120.0, 204.6, 112.4 | 79.36, 106.21, 151.71 | 94.81, 139.22, 180.98 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 76.44, 80.06, 71.37 | 90, 103.34, 90 |
| Mosaicity (°) | 0.08 | 0.15 | 0.17 | 0.08 |
| Resolution range (Å) | 39.50–2.15 | 102.31–2.26 | 39.06–2.32 | 39.49–2.42 |
| Total No. of reflections | 628809 | 555901 | 684187 | 1210143 |
| No. of unique reflections | 150477 | 84688 | 175876 | 172562 |
| Completeness (%) | 99.0 (95.5) | 90.4 (98.8)† | 89.4 (76.9)‡ | 98.9 (92.1) |
| Multiplicity | 4.2 (4.2) | 6.6 (6.1) | 3.9 (3.4) | 7.0 (5.8) |
| 〈I/σ(I)〉 | 10.3 (2.0) | 14.9 (2.8) | 12.2 (2.0) | 16.4 (2.0) |
| R r.i.m. (%) | 7.7 (64.6) | 9.3 (69.3) | 8.2 (65.6) | 8.9 (94.7) |
| Overall B factor from Wilson plot (Å2) | 34.47 | 29.92 | 38.45 | 45.68 |
†
Processed using an ellipsoidal resolution cutoff to account for the observed anisotropy. The ellipsoidal completeness in the outer shell exceeds 98% at 2.26 Å. The spherical completeness in the inner shell exceeds 93% and that in outer shell exceeds 98% at 2.55 Å resolution.
‡
The completeness fell below 90% for this P1 crystal despite the collection of 360° of data. We were unable to collect additional data.