TABLE 1.
Data collection and refinement statistics
| Parameter | Value(s)a |
|||
|---|---|---|---|---|
| Wild-type PDCoV nsp9 | PDCoV nsp9-ΔN7 | Wild-type PEDV nsp9 | PEDV nsp9-C59A | |
| Data collection | ||||
| Space group | P21 | P21 | P64 | P43212 |
| Cell parameters (a, b, c [Å]) | 57.97, 55.19, 69.44 | 31.55, 83.86, 36.34 | 73.87, 73.87, 91.55 | 58.73, 58.73, 193.24 |
| α, β, γ (°) | 90.00, 90.01, 90.00 | 90.00, 106.08, 90.00 | 90.00, 90.00, 120.00 | 90.00, 90.00, 90.00 |
| Wavelength (Å) | 0.97917 | 0.97917 | 0.97917 | 0.97917 |
| Resolution range (Å) | 29.79–1.80 | 34.92–1.99 | 28.75 −2.89 | 38.15–3.00 |
| Completeness (%) | 97.8 (97.0) | 99.7 (100.0) | 99.4 (99.2) | 99.9 (100.0) |
| Rmergeb (%) | 6.4 (46.6) | 7.5 (10.3) | 6.3 (67.7) | 5.9 (84.9) |
| I/σ (last shell) | 15.71 (3.38) | 24.51 (23.27) | 35.33 (3.00) | 29.8 (3.74) |
| Redundancy (last shell) | 3.8 (3.8) | 7.0 (7.2) | 11.1 (11.4) | 7.6 (7.7) |
| Refinement | ||||
| Resolution range (Å) | 29.79–1.80 | 34.92–2.00 | 28.75–2.90 | 38.15–3.00 |
| Rwork/Rfreec (%) | 20.6/24.6 | 21.3/24.8 | 30.7/32.7 | 29.5/33.5 |
| No. reflections | 39,706 | 12,364 | 6,340 | 6,925 |
| No of protein atoms | 2,970 | 1,463 | 1,498 | 2,249 |
| No. of solvent atoms | 207 | 70 | 0 | 0 |
| No. of molecules | 4 | 2 | 2 | 3 |
| RMSD | ||||
| Bond length (Å) | 0.007 | 0.009 | 0.009 | 0.005 |
| Bond angle (°) | 1.018 | 1.070 | 1.577 | 1.348 |
| Avg B factor (Å2) | 33 | 20 | 109 | 103 |
| Ramachandran plot: core, allow, disallow (%) | 97.29, 2.71, 0.00 | 97.81, 2.19, 0.00 | 92.22, 6.67, 1.11 | 95.40, 3.83, 0.77 |
a
The highest resolution values are given in parentheses.
b
Rmerge = Σ Σ Ii − <I>/Σ Σ Ii (where Ii is the intensity measurement of reflection h, and <I> is the average intensity from multiple observations).
c
Rwork = Σ ||Fo| − |Fc||/Σ |Fo|, where Fo and Fc are the observed and calculated structure factors, respectively. Rfree is equivalent to Rwork but where 5% of the measured reflections have been excluded from refinement and set aside for cross-validation.