TABLE 1.
Data collection and refinement statistics for pMHC structures
One crystal was used for solving each structure. Values in parenthesis refer to the highest resolution shell. Root mean square deviation targets are automatically assigned by REFMAC5 according to the appropriate level based on the maximum likelihood method: 0.019 Å for bond lengths and 1.94° for bond angles. r.m.s., root mean square.
| H-2Kd·G9GF | H-2Kd·G9G | H-2Kd·G9V | |
|---|---|---|---|
| Protein Data Bank code | 4Z78 | 4WDI | 4Z76 |
| Data collection | |||
| Space group | P21 21 21 | P1 | P1 |
| Cell dimensions | |||
| a, b, c (Å) | 46.2, 151.6, 182.2 | 46.9, 62.7, 72.7 | 48.0, 62.4, 72.3 |
| α, β, γ (degrees) | 90, 90, 90 | 68.1, 85.8, 85.2 | 69.8, 85.8, 87.1 |
| Resolution (Å) | 37.1-2.3 | 29.5-2.3 | 38.3-1.9 |
| Rmerge (%) | 12.7 (92.9) | 6.8 (35.1) | 5.7 (27.2) |
| Mean I/σI | 10.4 (3.0) | 8.6 (92.0) | 8.6 (2.0) |
| Completeness (%) | 100.0 (100.0) | 90.2 (91.5) | 89.9 (89.9) |
| Redundancy | 7.2 (7.3) | 2.1 (2.2) | 2.1 (2.2) |
| Refinement | |||
| Resolution (Å) | 2.3 (2.36-2.30) | 2.3 (2.37-2.31) | 1.9 (1.93-1.88) |
| No. of reflections | 57,725 (4,165) | 28,604 (2,261) | 54,089 (4,245) |
| No. of reflections in Rfree set | 2,925 | 1,527 | 2,886 |
| Rwork/Rfree | 18.8/23.3 | 20.6/28.3 | 18.6/22.9 |
| Mean B value (Å2) | 39.8 | 37.9 | 27.8 |
| Overall coordinate error (Å) | 0.174 | 0.235 | 0.191 |
| r.m.s. deviations | |||
| Bond lengths (Å) | 0.015 | 0.016 | 0.015 |
| Bond angles (degrees) | 1.744 | 1.598 | 1.773 |