TABLE 1.
Data reduction and refinement statistics
| Data reduction | Space group | P 21 21 21 |
| Unit cell dimensions | ||
| a, b, c (Å) | 148.99, 198.38, 234.88 | |
| α, β, γ (°) | 90, 90, 90 | |
| Nominal resolution range | 39.16–2.91 (2.96–2.91)* | |
| Unique reflections | 152,197 (7276) | |
| Rmerge | 0.040 (0.427) | |
| Rpim | 0.023 (0.277) | |
| CC(1/2) | 0.999 (0.848) | |
| Mean (I/σ(I)) | 17.0 (1.7) | |
| Completeness (%) | 99.9 (96.9) | |
| Multiplicity | 3.9 (3.1) | |
| Wilson B factor (Å2) (Xtriage) | 70.0 | |
| Protein chains in ASU | 12 | |
| Model refinement | Resolution range | 39.155–2.910 (2.943–2.910) |
| Unique reflections | 152,082 (4548) | |
| Completeness | 99.66 | |
| Test set (%) | 4.96 | |
| R work (%) | 21.37 (31.03) | |
| R test (%) | 25.76 (37.81) | |
| Heavy atoms | 44,746 | |
| Mean B-factors (Å2) | ||
| Protein | 68.5 | |
| Heme | 49.0 | |
| Ritonavir (A, B, and H chains) | 83.2 | |
| Model quality | RMSD bond lengths (Å) | 0.005 |
| RMSD bond angle (°) | 1.066 | |
| Ramachandran plot (Molprobity) | ||
| Favored (%) | 95.92 | |
| Allowed (%) | 4.03 | |
| Outliers (%) | 0.06 | |
| Rotamer outliers | 0.36% | |
| All-atom clash score | 5.37 |
*
Values in parentheses are for the highest resolution shell; ASU, asymmetric unit; CC(1/2), correlation coefficient between intensities from random half-datasets.