Table 1.
Data collection and refinement statistics
| Data collection and refinement | MHV-DVIM HE | RCoV-NJ HE free | RCoV-NJ HE complex |
| Data collection | |||
| Synchrotron | ESRF | SLS | ESRF |
| Beamline | ID23-1 | PX | ID23-2 |
| Wavelength, Å | 0.9999 | 0.9999 | 0.8729 |
| Space group | P212121 | C2221 | C2221 |
| Cell dimensions | |||
| a, b, c, Å | 88.52, 88.82, 122.16 | 60.71, 184.37, 76.90 | 57.09, 184.59, 78.08 |
| α, β, γ, ° | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution range, Å* | 44.41–2.00 (2.03–2.00) | 61.2–2.2 (2.27–2.20) | 54.54–1.85 (1.89–1.85) |
| Total no. reflections | 601,769 (20257) | 92,318 (8952) | 107,080 (5853) |
| No. unique reflections | 65,139 (2878) | 22,281 (2049) | 33,539 (2066) |
| Rmerge | 0.096 (1.184) | 0.109 (0.68) | 0.106 (0.519) |
| I/σI | 12.5 (2.3) | 8.5 (2.2) | 6.2 (1.8) |
| Redundancy | 9.24 (7.0) | 4.1 (4.4) | 3.2 (2.8) |
| Completeness, % | 99.2 (90.9) | 99.6 (100) | 94.4 (95.7) |
| CC(1/2) | 0.999 (0.747) | 0.995 (0.815) | 0.990 (0.577) |
| Refinement | |||
| Rwork/Rfree | 0.1990/0.2264 | 0.2319/0.2783 | 0.1851/0.2006 |
| No. atoms | |||
| Protein | 5,708 | 2,929 | 3,058 |
| Water/other ligands | 223/463 | 89/86 | 186/182 |
| Average B/Wilson B, Å2 | 52.0/42.5 | 40.99/25.4 | 12.5/22.5 |
| Rms deviations | |||
| Bond lengths, Å | 0.018 | 0.0094 | 0.007 |
| Bond angles, ° | 1.949 | 0.9254 | 1.300 |
| Ramachandran plot | |||
| Favored, % | 96.6 | 95.0 | 97.0 |
| Allowed, % | 3.4 | 5.0 | 3.0 |
| Outliers, % | 0 | 0 | 0 |
*
Numbers between brackets refer to the outer resolution shell.