Table 1. Data Collection and Refinement Statistics.
| H-2Kb-gp34 | H-2Kb-NYgp34 | |
| PDB code | 3ROO | 3ROL |
| Cell parameters (Å) | a = 88.4, b = 92.6, c = 128.8, α = β = γ = 90.0 | a = 50.5, b = 88.5, c = 119.0, α = γ = 90.0, β = 94.7 |
| Data Collection | ||
| Space group | P 21 21 21 | P 1 21 2 |
| Resolution range (Å) | 57.3 – 2.0 | 50.3 – 2.6 |
| Number of molecules/asymmetric unit | 2 | 2 |
| Number of reflections | ||
| Observed | 338476 (47869) | 138558 (20164) |
| Unique | 72101 (10411) | 32286 (4682) |
| I/σ (I) | 11.6 (2.6) | 12.9 (3.3) |
| Completeness (%) | 99.9 (100.0) | 100.0 (100.0) |
| 1 Rsym (%) | 8.3 (67.0) | 11.9 (39.8) |
| Multiplicity | 4.7 (4.6) | 4.3 (4.3) |
| Refinement Statistics | ||
| 2 Rcryst (%) | 22.5 | 24.7 |
| 3 Rfree (%) | 26.7 | 29.5 |
| Number of protein atoms | 6695 | 6391 |
| Water/other molecules | 396/4 | 283/4 |
| rmsd from ideal geometry | ||
| Bond length (Å) | 0.009 | 0.010 |
| Bond angle (°) | 1.136 | 1.285 |
| Ramachandran Plot (%) | ||
| Residues in preferred regions | 96.25 | 95.95 |
| Residues in allowed regions | 3.75 | 4.05 |
| Non-glycine residues in disallowed regions | 0 | 0 |
Values in parentheses are for the highest resolution shell.
1
Rsym = ΣhΣi|Ih,i−Ih|/ΣhΣiIh,i, where Ih is the mean intensity of the i observations of symmetry related reflections of h.
2
Rcryst = Σ|Fobs−Fcalc|/ΣFobs, where F obs and F calc are the observed and the calculated structural factors, respectively.
3
R free was calculated using 5% of the reflections.