TABLE 2.
Data collection and refinement statistics
| Structure | CA5 TCR-HLA-B*35:08LPEP | SB47 TCR-HLA-B*35:08LPEP |
|---|---|---|
| Resolution (Å)a | 19.8-2.3 (2.5-2.3) | 168-2 .8 (2.9-2.8) |
| Space group | P21 | I4 |
| Temperature | 100 K | 100 K |
| Unit-cell parameters (Å) | 55.10, 78.41, 105.34 | 237.60, 237.60, 61.20 |
| (°) | β = 93.06 | |
| No. observations | 253,487 (56298) | 299,703 (31899) |
| No. unique reflections | 39,873 (8770) | 42,851 (4208) |
| Completeness (%) | 99.8 (100) | 99.9 (100) |
| Rmergeb (%) | 10.0 (42.5) | 14.5 (47.6) |
| 〈I/s(I)〉 | 13.2 (3.98) | 9.59 (3.45) |
| Multiplicity | 6.3 (6.4) | 7.0 (7.5) |
| Refinement statistics | ||
| Non-hydrogen atoms | ||
| Protein | 6727 | 6707 |
| Water | 132 | 124 |
| Rfactor c(%) | 20.5 | 20.0 |
| Rfree (%) | 25.7 | 23.3 |
| Root mean square deviations from ideality | ||
| Bond lengths (Å) | 0.008 | 0.012 |
| Bond angles (°) | 1.08 | 1.21 |
| Ramachandran plot (%) | ||
| Most-favored region | 91.2 | 91.4 |
| Allowed region | 8.2 | 8.4 |
| Generously allowed region | 0.4 | 0.2 |
a Values in parentheses represent the highest-resolution shell.
b Rmerge = Σ|Ihkl − 〈Ihkl 〉|/ΣIhkl.
c Rfactor = Σhkl ‖Fo| − |Fc‖/Σhkl|Fo| for all data except 5%, which were used to calculate Rfree.