Table 5. Refinement statistics.
Values in parentheses are for the highest resolution shell.
| Protein | PXRLBD-Thb-SRC-1 | PXRLBD | PXRLBD | PXRLBD |
|---|---|---|---|---|
| Ligand | SR12813 | SR12813 | JMV6995 | JMV7035 |
| PDB entry | 9fzi | 9fzj | 9fzh | 9fzg |
| Resolution (Å) | 44.51–2.70 (2.82–2.70) | 40.37–1.60 (1.63–1.60) | 40.27–2.50 (2.69–2.50) | 40.71–2.00 (2.08–2.00) |
| No. of reflections | 22821 (2820) | 48366 (2685) | 12658 (2476) | 25129 (2729) |
| Rwork/Rfree | 0.194/0.237 (0.264/0.318) | 0.182/0.208 (0.289/0.353) | 0.216/0.256 (0.262/0.354) | 0.191/0.237 (0.238/0.286) |
| No. of non-H atoms | ||||
| All | 4610 | 2641 | 2128 | 2339 |
| Protein | 4501 | 2295 | 2029 | 2060 |
| Ligand | 66 | 51 | 50 | 80 |
| Water | 43 | 295 | 49 | 199 |
| B factors (Å2) | ||||
| Overall | 54 | 32 | 46 | 38 |
| Protein | 54 | 31 | 46 | 36 |
| Ligand | 55 | 37 | 52 | 48 |
| Water | 47 | 43 | 43 | 45 |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.009 | 0.006 | 0.009 | 0.008 |
| Bond angles (°) | 1.096 | 0.844 | 1.086 | 0.960 |
| Ramachandran plot† | ||||
| Favored regions (%) | 96.78 | 98.17 | 98.04 | 98.81 |
| Outliers (%) | 0 | 0 | 0 | 0 |
†
Calculated with MolProbity (Williams et al., 2018 ▸).