Table 1.
Data collection and refinement statistics
| Data collection | BM3.3-pBM8-H-2Kbm8 |
| Space group | P43212 |
| Unit cell (abc: Å, αβγ: deg) | a=102.523; b=102.523; c=198.381; α=β=γ=90 |
| Wavelength (Å) | 0.933 |
| ESRF beamline | ID14-2 |
| Oscillation range (deg) | 0.5 |
| Complex per asymmetric unit | 1 |
| Resolution, outer shell (Å) | 2.9 (3.06–2.9) |
| Observations/unique | 90 756 (24 208) |
| Completeness (%) | 98.6 (99.6) |
| Average redundancy | 3.8 (3.9) |
| Rmerge (%) | 11.6 (49.2) |
| Mn(I)/s.d. (σ) | 11.1 (1.9) |
| Refinement statistics | |
| Resolution range (Å) | 25–2.9 (2.974–2.9) |
| Reflections used (working set, test set) | 22 444, 1214 |
| Rcrystal (%) | 22.4 (36.4) |
| Rfree (%) | 28.3 (44.3) |
| R.m.s. deviations | |
| Bonds (Å), angles (deg) | 0.01, 1.35 |
| Average B-factor (Å2) | 45.2 |
| TCR Vα | 51.8 |
| TCR Vβ | 27.1 |
| PBM8 peptide | 14.2 |
| MHC α1 and α2 | 35.6 |
| MHC α3 | 61.1 |
| β2m | 64.8 |
| Ramachandran plot (%) | |
| Favoured, additional, generous, disallowed | 83.9, 14.4, 1.7, 0.0 |
| Rcrystal=∑(∣Fobs∣–k∣Fcalc∣)/∑∣Fobs∣. | |
| Rfree is calculated using 5% of the reflections. | |
| Values in parentheses reflect the highest resolution shell. | |