Table 2.
Data collection and refinement statistics for the PAN–baloxavir crystal structures
| PAN complex | |||
| PAN species | Wild type | I38T | E119D |
| Bound compound | Baloxavir (BLX) | Baloxavir (BLX) | Baloxavir (BLX) |
| Data collection a | |||
| Beamline (SERCAT) | APS/22-BM | APS/22-BM | APS/22-BM |
| Wavelength (Å) | 1.000 | 1.000 | 1.000 |
| Space group | I422 | I422 | I422 |
| Unit cell (Å) | |||
| a, b, c | 89.72, 89.72, 133.76 | 89.82, 89.82, 133.77 | 89.96, 89.96, 133.94 |
| Resolution range (Å) | 46.03–2.09 | 46.06–2.25 | 44.98–2.25 |
| R merge b | 0.069 (0.500) | 0.064 (0.556) | 0.048 (0.618) |
| R meas | 0.096 (0.619) | 0.104 (0.744) | 0.086 (0.845) |
| R pim | 0.031 (0.251) | 0.032 (0.332) | 0.027 (0.377) |
| Unique reflections | 15263 (762) | 12419 (671) | 12694 (768) |
| Multiplicity | 4.8 (2.7) | 9.3 (3.8) | 5.1 (2.4) |
| Mean I/σ(I) | 12.0 (2.1) | 12.0 (1.4) | 12.7 (1.4) |
| CC1/2 | 1.000 (0.835) | 1.000 (0.679) | 0.998 (0.692) |
| Completeness (%) | 92.5 (57.5) | 93.1 (56.9) | 94.9 (65.3) |
| Wilson B-factor (Å−2) | 38.80 | 46.00 | 47.9 |
| Refinement | |||
| R work (%) | 21.90 | 19.25 | 19.59 |
| R free (%) | 25.07 | 23.59 | 22.94 |
| R.m.s. deviations | |||
| Bonds (Å) | 0.008 | 0.003 | 0.006 |
| Angles (°) | 1.3 | 0.51 | 0.84 |
| Coordinate error (Å)c | 0.31 | 0.26 | 0.31 |
| Protein residues | 180 | 183 | 182 |
| Average B factor (Å2) | |||
| All atoms | 50.5 | 60.2 | 63.8 |
| Protein atoms | 50.6 | 59.2 | 62.8 |
| Ligand atoms | 51.4 | 76.6 | 77.5 |
| Solvent atoms | 45.0 | 61.0 | 61.1 |
| Ramachandran plot | |||
| Favored (%) | 96.61 | 98.32 | 96.63 |
| Allowed (%) | 3.39 | 1.12 | 2.81 |
| Outliers (%) | 0 | 0.56 | 0.56 |
| Clash score | 4.4 | 11.3 | |
| PDB accession code | 7K0W | 7KAF | 7KBC |
aValues in parentheses refer to the highest resolution shell.
bRmerge = ∑|(I–<I>)|/ ∑(I), where I is the observed intensity.
cCalculated by maximum likelihood.