Table 3. Crystallographic data collection and refinement statistics.
| ERα LBD D538G Apo | ERα LBD D538G-E2 | ERα LBD D538G-4OHT | |
|---|---|---|---|
| Data collection | |||
| Space group | P21 | P21 | P212121 |
| a, b, c (Å) | 56.14, 82.66, 59.11 | 56.08, 84.18, 58.37 | 104.65, 104.65, 191.38 |
| α, β, γ (°) | 90.00, 111.05, 90.00 | 90.00, 108.83, 90.00 | 90.00, 90.00, 90.00 |
| Resolution range | 55.17-2.24 Å | 55.25-1.90 | 50.00-3.07 |
| Number of reflections | |||
| (all/unique) | 91,607/24,107 | 169,519/40,361 | 60,232/9,874 |
| I/σ (highest resolution) | 2.37 | 2.36 | 1.70 |
| Rmerge | 11.4 | 7.3 | 11.4 |
| Completeness (%) | 98.9 | 99.3 | 96.7 |
| Redundancy | 3.8 | 4.2 | 6.1 |
| Refinement | |||
| Rwork/Rfree | 19.8/24.9 | 17.9/21.4 | 21.6/28.3 |
| No. Residues/chain | |||
| ERα LBD D538G | 241 | 242 | 216 |
| GRIP peptide | 6 | 6 | 0 |
| Water | 16 | 44 | 2 |
| Ligand | 0 | 1 | 1 |
| RMSD | |||
| Bond lengths (Å) | 0.015 | 0.0170 | 0.0128 |
| Bond angles (°) | 1.76 | 1.5441 | 1.5356 |
| Chiral volume | 0.1117 | 0.1267 | 0.1036 |
| Ramachandran plot statistics | |||
| Preferred number (%) | 428 (96.40%) | 443 (98.88%) | 1,563 (95.42%) |
| Additional allowed (%) | 3.60 (3.6%) | 5 (1.12% ) | 75 (4.58%) |
| Outliers (%) | 0 | 0 | 0 |