Table 1.
Data collection and refinement statistics
Values for the highest-resolution shell are shown in parentheses.
| WT β-catenin41–49-HLA-A*03:01 (PDB entry 6O9B) | S45F β-catenin41–49-HLA-A*03:01 (PDB entry 6O9C) | |
|---|---|---|
| Data collection | ||
| Diffraction source | NSLS-II X17-ID-2 | NSLS-II X17-ID-1 |
| Wavelength (Å) | 0.979000 | 0.918394 |
| Temperature (K) | 100 | 100 |
| Detector | Dectris EIGER X 16M | Dectris EIGER X 9M |
| Rotation range per image (degrees) | 0.1 | 0.2 |
| Total rotation range (degrees) | 96 | 160 |
| Space group | p622 | p622 |
| a, b, c (Å) | 152.77, 152.77, 84.83 | 155.12, 155.12, 85.32 |
| α, β, γ (degrees) | 90.00, 90.00, 120.00 | 90.00, 90.00, 120.00 |
| Resolution range (Å) | 28.89–2.20 (2.26–2.20) | 44.78–2.45 (2.52–2.45) |
| Total no. of observations | 313,372 | 409,173 |
| No. of unique observations | 29,999 | 22,620 |
| Completeness (%) | 99.2 (91.2) | 99.9 (99.7) |
| Redundancy | 10.4 (9.8) | 18.1 (18.8) |
| 〈I/σ(I)〉 | 9.7 (2.1) | 13.9 (2.1) |
| Rmerge | 0.157 (1.03) | 0.173 (1.46) |
| CC½ | 0.996 (0.704) | 0.998 (0.767) |
| Refinement | ||
| Resolution range (Å) | 28.89–2.20 (2.25–2.20) | 44.78–2.45 (2.52–2.45) |
| No. of reflections, working set | 28,546 | 21,494 |
| No. of reflections, test set | 1,452 | 1,132 |
| Rwork/Rfree | 0.182/0.227 (0.231/0.226) | 0.214/0.259 (0.321/0.361) |
| No. of non-H atoms | ||
| Protein | 3,175 | 3,177 |
| Ligand/ion | 133 | 88 |
| Water | 166 | 43 |
| RMSD | ||
| Bonds (Å) | 0.016 | 0.010 |
| Angles (degrees) | 1.93 | 1.62 |
| Average B factors (Å2) | ||
| Protein | 39.8 | 50.7 |
| Ligand/ion | 63.1 | 89.8 |
| Water | 43.0 | 42.1 |
| Ramachandran (%) | ||
| Favorable | 97.7 | 96.9 |
| Allowed | 2.3 | 2.6 |
| Disallowed | 0 | 0.5 |