Table 1. Summary of data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Apo TgPRS (PDB entry 6aa0) | TgPRS–FF–AMPPNP (PDB entry 6a88) | |
|---|---|---|
| Data collection | ||
| Beamline | PROXIMA 2A, SOLEIL | PROXIMA 1, SOLEIL |
| Wavelength (Å) | 0.980066 | 0.97857 |
| Detector type | EIGER X 9M | PILATUS 6M |
| Crystal-to-detector distance (mm) | 394.0 | 393.4 |
| Oscillation (°) | 0.1 | 0.1 |
| Exposure (s) | 0.1 | 0.1 |
| No. of images | 3600 | 3600 |
| Data-processing software | xia2/DIALS | xia2/DIALS |
| a, b, c (Å) | 113.0, 113.0, 119.8 | 76.9, 90.8, 93.0 |
| α, β, γ (°) | 90, 90, 120 | 89.9, 80.2, 75.5 |
| Space group | P31 | P1 |
| Resolution (Å) | 97.91–3.20 (3.28–3.20) | 42.83–2.60 (2.67–2.60) |
| R merge | 0.163 (0.847) | 0.108 (0.602) |
| R meas | 0.172 (0.89) | 0.128 (0.73) |
| No. of unique reflections | 47193 (3515) | 73015 (5337) |
| Completeness (%) | 100 (100) | 98.8 (98.1) |
| Multiplicity | 10.8 (10.7) | 3.4 (3.2) |
| 〈I/σ(I)〉 | 10.3 (2.7) | 7.6 (2.5) |
| CC1/2 | 0.996 (0.844) | 0.987 (0.675) |
| Refinement | ||
| Resolution | 69.9–3.0 (3.09–3.03) | 39.9–2.38 (2.40–2.38) |
| No. of reflections | ||
| Work set | 52197 (2611) | 90423 (2739) |
| Test set | 2782 (140) | 4608 (128) |
| R work/R free | 0.229/0.268 | 0.184/0.227 |
| Model quality | ||
| R.m.s.d., bond lengths (Å) | 0.005 | 0.007 |
| R.m.s.d., bond angles (°) | 0.649 | 0.719 |
| Ramachandran statistics | ||
| Favoured (%) | 92.77 | 96.96 |
| Allowed (%) | 5.94 | 2.78 |