TABLE 1.
Crystallographic data collection and refinement statistics for hRXRα-LBD complexes
| 9cUAB30 | Targretin | |
|---|---|---|
| Data collection | ||
| Unit cell parameters (Å) | a = 66.04, b = 66.04, c = 111.16 | a = 68.15, b = 68.15, c = 106.59 |
| Unit cell parameters (degrees) | α = 90, β = 90, γ = 90 | α = 90, β = 90, γ = 90 |
| Space group | P43212 | P43212 |
| Resolution (last shell) (Å) | 29.53–2.00 (2.07–2.00) | 29.30–2.10 (2.18–2.10) |
| No. of total/unique reflections | 93,556/17,180 | 124,225/15,301 |
| Rmerge (last shell) (%) | 0.048 (0.322) | 0.078 (0.350) |
| Redundancy (last shell) | 5.45 (4.47) | 8.12 (7.73) |
| Completeness (last shell) (%) | 99.5 (99.1) | 100.0 (99.7) |
| I/σ (last shell) | 17.3 (4.6) | 14.1 (4.5) |
| Refinement | ||
| No. of residues | 223 | 223 |
| No. of protein atoms | 1789 | 1789 |
| No. of water molecules | 115 | 71 |
| No. of ligand atoms | 22 | 26 |
| Rcryst (%) | 23.95 | 24.62 |
| Rfree (%) | 28.31 | 28.87 |
| Root mean square deviation deviation from ideality | ||
| Bond length (Å) | 0.0068 | 0.0091 |
| Bond angles (degrees) | 1.089 | 1.162 |
| Ramachandran plot, residues in | ||
| Most favored regions (%) | 94.98 | 95.89 |
| Additional allowed regions (%) | 3.65 | 3.20 |
| Generously allowed regions (%) | 1.37 | 0.91 |
| Average B factor (Å2) | 37.33 | 43.04 |
| Non-hydrogen protein atoms (Å2) | 37.23 | 43.31 |
| Non-hydrogen ligand atoms (Å2) | 36.73 | 30.19 |
| Water molecules (Å2) | 38.96 | 40.92 |