Table 2.
Data collection and refinement statistics
| KFJ5 TCR | NY-ESO-1 60–72 -HLA-B * 07:02 | KFJ5 TCR-NY-ESO-1 60–72 -HLA-B * 07:02 | KFJ37 TCR-NY-ESO-1 60–72 -HLA-B * 07:02 | |
|---|---|---|---|---|
| Data collection | ||||
| Temperature (K) | 100 | 100 | 100 | 100 |
| Space group | P21 21 21 | P21 21 21 | P21 | P1 |
| Cell dimensions | ||||
| a, b, c (Å) | 49.90, 73.36, 123.04 | 50.19, 82.07, 112.05 | 64.36, 67.69, 105.72 | 74.41, 66.66, 96.28 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 102.93, 90 | 94.22, 97.88, 90 |
| Resolution range (Å) | 46.25–1.42 (1.49–1.42) | 46.27–1.50 (1.58–1.50) | 46.01–2.03 (2.14–2.03) | 47.55–2.60 (2.74–2.60) |
| R merge | 7.4 (48.7) | 12.1 (56.4) | 11.0 (57.9) | 13.9 (68.3) |
| I/σ(I) | 15.3 (3.8) | 8.5 (2.9) | 9.3 (2.5) | 10.5 (2.2) |
| Completeness (%) | 99.4 (97.8) | 99.7 (100.0) | 99.1 (96.8) | 98.8 (98.2) |
| Redundancy | 7.0 (6.8) | 6.9 (7.2) | 3.7 (3.7) | 3.9 (3.9) |
| Total observations | 603,854 (82,919) | 517,968 (77,738) | 211,802 (29,607) | 217,862 (31,726) |
| Unique observations | 86,034 (12,212) | 74,669 (10,830) | 57,083 (8094) | 55,997 (8124) |
| Refinement | ||||
| Rworka(%) | 19.8 | 21.1 | 20.4 | 19.3 |
| Rfree (%) | 21.8 | 23.0 | 25.6 | 24.8 |
| No. of atoms | ||||
| Protein | 3448 | 3191 | 6580 | 13,197 |
| Water | 618 | 912 | 447 | 561 |
| B-factors | ||||
| Protein | 27.2 | 19.6 | 40.8 | 39.5 |
| Water | 16.6 | 34.0 | 43.3 | 32.9 |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.007 | 0.005 | 0.006 | 0.004 |
| Bond angles (°) | 1.096 | 0.952 | 1.171 | 1.050 |
Values in parentheses are for the highest-resolution shell
a Rwork = Σhkl||Fo| – |Fc||/Σhkl|Fo| for all data excluding the 5% that comprised the Rfree used for cross-validation