Table 4. Structure solution and refinement.
Values in parentheses are for the outer shell.
| N9 + TB stalk | N9 – TB stalk | N9, egg-grown virus | |
|---|---|---|---|
| PDB code | 6crd | 6mcx | 6d3b |
| Resolution range (Å) | 40.04–2.57 (2.63–2.57) | 45.22–2.30 (2.35–2.30) | 33.07–1.40 (1.44–1.40) |
| Completeness (%) | 77.6 | 98.1 | 99.0 |
| σ Cutoff | 1.0 | 1.3 | 1.8 |
| No. of reflections, working set | 108611 (2590) | 21167 (1453) | 92499 (6811) |
| No. of reflections, test set | 5654 (168) | 1155 (80) | 4866 (348) |
| Final R cryst | 0.201 (0.221) | 0.147 (0.278) | 0.152 (0.244) |
| Final R free | 0.306 (0.376) | 0.210 (0.283) | 0.170 (0.259) |
| No. of non-H atoms | |||
| Protein | 27648 | 3095 | 3067 |
| Ion | 0 | 1 | 1 |
| Ligand | 1394 | 129 | 171 |
| Water | 933 | 365 | 725 |
| Total | 29975 | 3590 | 3964 |
| R.m.s. deviations | |||
| Bonds (Å) | 0.007 | 0.009 | 0.015 |
| Angles (°) | 1.78 | 1.73 | 1.88 |
| Average B factors (Å2) | |||
| Protein | 25.4 | 49.9 | 12.8 |
| Ion | 0 | 53.2 | 14.1 |
| Ligand | 36.5 | 69.3 | 26.5 |
| Water | 20.3 | 57.3 | 30.4 |
| Ramachandran plot | |||
| Most favoured (%) | 87.4 | 95.6 | 96.1 |
| Allowed (%) | 10.6 | 4.4 | 3.9 |