TABLE 2.
Data collection and refinement statistics of pHLA structures
| Structures | B*35:01-HPVG-A4 | B*35:01-HPVG-D5 | B*35:01-HPVG-Q5 |
|---|---|---|---|
| Resolution (Å) | 1.65 (1.75-1.65) | 1.8 (1.9-1.8) | 1.85 (1.95-1.85) |
| Space group | P212121 | P212121 | P212121 |
| Unit cell parameters (Å) | 50.7, 81.3, 110.4 | 50.6, 81.2, 109.1 | 50.7, 81.4, 109.5 |
| Temperature (K) | 100 | 100 | 100 |
| Total number of observations | 400,579 (61,312) | 311,047 (46,089) | 289,411 (42,022) |
| Number of unique reflections | 55,695 (8,882) | 42,487 (6,249) | 39,526 (5,701) |
| Completeness (%) | 100 (100) | 100 (100) | 100 (99.9) |
| Rmergea (%) | 5.8 (40.5) | 6.6 (44.7) | 7.6 (42.7) |
| I/σI | 20.7 (4.53) | 26.2 (4.76) | 21.6 (5.1) |
| Multiplicity | 7.2 (6.9) | 7.3 (7.3) | 7.3 (7.3) |
| Rfactorb (%) | 18.4 | 17.8 | 18.9 |
| Rfreeb (%) | 22.1 | 21.3 | 22.4 |
| r.m.s.d. bond lengths (Å) | 0.012 | 0.010 | 0.008 |
| r.m.s.d. bond angles (°) | 1.234 | 1.097 | 1.074 |
| Ramachandran plot (%) | |||
| Favored/allowed | 99.4 | 99.1 | 99.4 |
| Generously allowed | 0.6 | 0.9 | 0.6 |
| Disallowed | 0.0 | 0.0 | 0.0 |
| Structures | B*35:08-HPVG-A4 | B*35:08-HPVG-D5 | B*35:08-HPVG-Q5 |
|---|---|---|---|
| Resolution (Å) | 1.75 (1.85-1.75) | 1.75 (1.85-1.75) | 1.65 (1.75-1.65) |
| Space group | P212121 | P212121 | P212121 |
| Unit-cell parameters (Å) | 50.8, 82.1, 110.5 | 50.9, 82.0, 110.4 | 50.9, 81.7, 110.8 |
| Temperature (K) | 100 | 100 | 100 |
| Total number of observations | 344,591 (51,279) | 345,635 (51,872) | 403,652 (61,175) |
| Number of unique reflections | 47,355 (7,124) | 47,357 (7,124) | 55,751 (8,726) |
| Completeness (%) | 100 (100) | 99.9 (99.7) | 98.9 (96.8) |
| Rmergea (%) | 5.5 (48.9) | 5.4 (32.0) | 5.1 (35.2) |
| I/σI | 25.6 (4.29) | 24.1 (6.5) | 26.9 (5.9) |
| Multiplicity | 7.3 (7.3) | 7.3 (7.3) | 7.2 (7.0) |
| Rfactorb (%) | 20.0 | 19.6 | 17.7 |
| Rfreeb (%) | 23.3 | 23.4 | 20.3 |
| r.m.s.d. bond lengths (Å) | 0.016 | 0.012 | 0.014 |
| r.m.s.d. bond angles (°) | 1.201 | 1.172 | 1.255 |
| Ramachandran plot (%) | |||
| Favored/allowed | 99.1 | 99.4 | 99.4 |
| Generously allowed | 0.9 | 0.6 | 0.6 |
| Disallowed | 0.0 | 0.0 | 0.0 |
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.