Table 3. Data collection and model refinement statistics for the SJPYT-318-bound PXR LBD structure (PDB code 8SZV).
Values from the highest resolution shell are shown in parentheses. 1Generated with MolProbity.
| Data Collection | |
|---|---|
| Resolution range (Å) | 45.74-2.20 (2.27-2.20) |
| Space group | P 43 21 2 |
| Unit cell dimensions | |
| a, b, c (Å) | 91.47, 91.47, 85.07 |
| α, β, γ (°) | 90.0, 90.0, 90.0 |
| Wavelength (Å) | 1.00003 |
| Unique reflections | 18851 |
| Redundancy | 14.6 (15.3) |
| Completeness (%) | 99.9 (99.1) |
| I/σI | 13.8 (2.4) |
| RMerge | 0.100 (1.339) |
| CC1/2 | 0.998 (0.829) |
| Model Refinement | |
| Rwork/Rfree | 0.211/0.223 |
| Number of atoms | 2220 |
| Protein | 2137 |
| Ligand | 40 |
| Water | 43 |
| RMSD | |
| Bond length (Å) | 0.005 |
| Bond angles (°) | 0.769 |
| Ramachandran plot (%) | |
| Preferred | 98.52 |
| Outliers | 0.00 |
| Clashscore1 | 0.94 |
| MolProbity score1 | 0.78 |
| Average B-factor (Å2) | 56.29 |
| Protein | 55.76 |
| Ligand | 83.31 |
| Water | 57.57 |