Table 1.
Data collection and refinement statistics
The highest-resolution values are indicated in parentheses. Rmerge = ∑∑|Ih − 〈I〉|/∑∑Ih where Ih is the intensity measurement of reflection h and 〈I〉 is the average intensity from multiple observations. Rwork = ∑‖Fo| − |Fc‖/∑|Fo| where Fo and Fc are the observed and calculated structure factors, respectively. Rfree is equivalent to Rwork, but 5% of the measured reflections were excluded from the refinement and set aside for cross-validation.
| TGEV nsp1 | TGEV nsp1(91–95sg) | |
|---|---|---|
| Data collection | ||
| Space group | P21 | P21 |
| Cell parameters a, b, c (Å) | 36.16, 67.01, 90.10 | 33.44, 59.24, 57.17 |
| α, β, γ (°) | 90.00, 93.98, 90.00 | 90.00, 97.54, 90.00 |
| Wavelength | 1.0 | 0.97918 |
| Resolution range (Å) | 34.31-1.85 | 40.95-1.98 |
| Completeness (%) | 96.9 (96.9) | 97.6 (97.6) |
| Rmerge (last shell) | 0.056 (0.476) | 0.025 (0.403) |
| I/σ (last shell) | 35.12 (4.43) | 42.35 (9.42) |
| Redundancy (last shell) | 4.0 (3.9) | 3.9 (3.8) |
| Refinement | ||
| Resolution (Å) | 34.31-1.80 | 40.95-1.97 |
| Rwork/Rfree | 0.179/0.232 | 0.191/0.237 |
| No. of reflections | 35,753 | 15,284 |
| No. of protein atoms | 3,490 | 1,684 |
| No. of solvent atoms | 430 | 103 |
| No. of ions/ligands | 0 | 0 |
| Mean B factor (Å2) | 20.94 | 26.55 |
| r.m.s.d. | ||
| Bond length (Å) | 0.007 | 0.007 |
| Bond angle (°) | 0.864 | 0.784 |
| Ramachandran plot | ||
| Favored (%) | 98.34 | 97.58 |
| Allowed, outlier (%) | 1.66, 0.00 | 2.42, 0.00 |