Table I.
Summary of Data Collection, Phasing, and Refinement
| Data collection for H-2Kb and H2-Kbm8 peptide complexes | ||||
|---|---|---|---|---|
| Data set | Kbm8–H2E | Kbm8–HSV8 | Kb–H2E | Kb–HSV8 |
| Space group | P21 | P21212 | ||
| Unit cell (abc, Å; αβγ, °) | a = 66.57; b = 90.18; c = 88.98; β = 111.32; α,γ = 90 |
a = 66.56; b = 90.13; c = 89.01; β = 111.39; α,γ = 90 |
a = 135.24; b = 89.54; c = 45.25; α,β,γ = 90 |
a = 134.89; b = 90.22; c = 45.45; α,β,γ = 90 |
| Wavelength (Å) | 1.5418 | 1.0332 | 0.97945 | |
| X-ray source | Rigaku | APS-19-ID | APS-19-ID | APS-19-ID |
| Resolution, outer shell (Å) | 20-2.6 (2.7-2.6) | 20-1.9 (1.97-1.9) | 20-2.1 (2.17-2.1) | 20-2.6 (2.69-2.6) |
| Observations/unique | 70,233/29,043 | 411,580/72,537 | 229,268/32,839 | 79,892/17,348 |
| Completeness (%) | 95.6 (93.5) | 94.0 (77.7) | 99.9 (100) | 99.1 (99.9) |
| Rsym (%) | 10.2 (42.1) | 7.6 (36.0) | 7.0 (35.4) | 9.1 (36.9) |
| I/σ | 8.8 (1.8) | 19.9 (3.1) | 27.3 (5.2) | 15.0 (3.9) |
| Refinement statistics | ||||
| Molecules in ASU | 2 | 2 | 1 | 1 |
| Rcrystal, outer shell (%) | 23.0 (38.9) | 22.9 (33.5) | 20.7 (24.2) | 19.8 (26.5) |
| Rfree, outer shell (%) | 28.7 (43.1) | 25.7 (35.4) | 23.1 (27.1) | 23.9 (35.1) |
| Avg. temperature factor (Å2) | 36.0 | 35.0 | 32.8 | 35.0 |
| Rms deviations | ||||
| Bonds (Å), angles (°) | 0.007/1.33 | 0.005/1.29 | 0.005/1.30 | 0.006/1.30 |
| Coordinate error estimates | ||||
| Luzzati, SigmaA | 0.37/0.49 | 0.27/0.31 | 0.25/0.16 | 0.30/0.23 |
| Ramachandran plot | ||||
| Favored, allow., gener. (%) | 85.4/13.7/1.0 | 91.7/7.7/0.6 | 89.1/10.3/0.6 | 90.9/8.5/0.6 |
| PDB ID code | 1RJZ | 1RJY | 1RK1 | 1RK0 |
| Structural analysis | ||||
| α1/α2/peptide RMSD (Å) | –/0.72 | 0.75/0.92 | 1.23 | 1.20 |
| Peptide SC | 0.71/0.68 | 0.71/0.72 | 0.72 | 0.70 |