Table 1.
Statistics for data collection and refinement
| Data collection | |
| Space group | F222 |
| Unit cell (Å) | a = 137.3; b = 212.6; c = 278.2 |
| Molecule/asymmetric unit | 1 |
| Resolution limit (Å)a | 20–3.5 (3.62–3.5) |
| Number of reflections | 24,963 |
| Multiplicity | 4.0 |
| Average I/σ(I) | 10.2 (3.8) |
| Completeness (%) | 96.3 (97.6) |
| Rsym (%)b | 8.5 (39.9) |
| Model refinement | |
| Rcryst (%)c | 27.4 |
| Rfree (%) | 31.8 |
| r.m.s deviations from ideality | |
| Bond lengths (Å) | 0.013 |
| Bond angles (°) | 2.0 |
| Dihedrals (°) | 27.0 |
| Impropers (°) | 1.2 |
| Ramachandran plot statistics (%) | |
| Favored | 71.9 |
| Allowed | 25.9 |
| Generously allowed | 2.2 |
| Disallowed | 0 |
| Temperature factors (Å2) | |
| DRα | 46.8 |
| DRβ | 46.7 |
| TCRα | 103.7 |
| TCRβ | 107.4 |
| MBP-peptide | 60.6 |
a
Values in parentheses refer to the shell of highest resolution.
b
Rsym= Σ| I − 〈I〉|/ΣI, where I is the measured intensity of a reflection and 〈I〉 is the average intensity of that reflection.
c
R = Σ| |Fo| − |Fc| |/Σ|Fo|, where Fo and Fc are the observed and calculated structure factor amplitudes, respectively. Rcryst is based on 95% of data; Rfree is used for cross-validation, based on the remaining 5% of data.