TABLE 3.
Data collection and refinement statistics of the TK3 TCR-pHLA complexes
| Structures | TK3-B*35:08-HPVG | TK3-B*35:08-HPVG-D5 | TK3-B*35:01-HPVG-Q5 |
|---|---|---|---|
| Resolution (Å) | 41.7-2.4 (2.5-2.4) | 50-2.5 (2.6-2.5) | 47.3-2.5 (2.64-2.5) |
| Space group | P1 | P1 | P1 |
| Unit cell parameter (Å) | 44.58, 62.37, 100.45 | 44.83, 62.08, 98.33 | 45.14, 62.60, 97.81 |
| Unit cell parameter (°) | 98.17, 94.59, 109.11 | 92.69, 101.92, 108.21 | 92.04, 102.53, 109.70 |
| Temperature (K) | 100 | 100 | 100 |
| Total number of observations | 142,189 (16,985) | 125,672 (14,351) | 125,365 (18,871) |
| Number of unique reflections | 73,467 (8,684) | 32,833 (3,671) | 32,843 (4,832) |
| Completeness (%) | 93.6 (96.2) | 96.9 (98.2) | 97.2 (98.0) |
| Rmergea (%) | 7.0 (32.3) | 7.5 (44.5) | 8.2 (49.0) |
| I/σI | 10.77 (2.69) | 11.79 (3.27) | 11.9 (3.7) |
| Multiplicity | 1.9 (1.9) | 3.8 (3.9) | 3.8 (3.9) |
| Rfactorb (%) | 21.3 | 22.5 | 18.0 |
| Rfreeb (%) | 26.1 | 26.5 | 22.8 |
| r.m.s.d. bond lengths (Å) | 0.011 | 0.010 | 0.010 |
| r.m.s.d. bond angles (°) | 1.17 | 1.13 | 1.07 |
| Ramachandran plot (%) | |||
| Favored/allowed | 98.9 | 99.2 | 99.0 |
| Generously allowed | 0.7 | 0.6 | 0.6 |
| Disallowed | 0.4 | 0.2 | 0.4 |
a Rmerge = Σ|Ihkl − 〈 Ihkl 〉|/ΣIhkl.
b Rfactor = Σhkl‖Fo| − |Fc‖/Σhkl|Fo| for all data except ≈5%, which were used for Rfree calculation. Values in parentheses are for the highest resolution shell.