Table 1.
Data collection and refinement statistics
Statistics for the highest-resolution shell are shown in parentheses. One crystal was used for each dataset.
| E2-bound E176K SHBG | DVT-bound E176K SHBG | IPI-bound E176K SHBG | |
|---|---|---|---|
| Data Collection | |||
| Space group | P 43 2 2 | P 43 2 2 | P 43 2 2 |
| Cell dimensions | |||
| a, b, c (Å) | 51.87, 51.87, 149.6 | 51.95, 51.95, 148.4 | 52.24, 52.24, 147.9 |
| Total reflections | 44,460 (4330) | 39,386 (3802) | 46,065 (4470) |
| Unique reflections | 22,230 (2165) | 19,693 (1901) | 23,048 (2235) |
| Resolution range | 42.6–1.73 (1.79–1.73) | 29.5–1.80 (1.86–1.80) | 25.7–1.71 (1.77–1.71) |
| Rmerge (%) | 1.3 (18.0) | 1.2 (21.0) | 1.3 (13.0) |
| CC1/2 | 1 (0.929) | 1 (0.910) | 1 (0.959) |
| CC* | 1 (0.981) | 1 (0.976) | 1 (0.989) |
| I/σI | 23.0 (4.2) | 23.0 (3.1) | 24.0 (4.4) |
| Completeness (%) | 99.6 (100) | 99.9 (100) | 99.7 (100) |
| Refinement | |||
| Resolution | 42.6–1.73 (1.79–1.73) | 29.5–1.80 (1.86–1.80) | 25.7–1.71 (1.77–1.71) |
| Rwork/Rfree (%) | 18.4/22.1 | 20.3/23.1 | 18.5/21.6 |
| Number of atoms | |||
| Protein | 1395 | 1356 | 1412 |
| Ligands | 21 | 26 | 22 |
| Water | 186 | 110 | 121 |
| Average B-factors | |||
| Protein | 28.2 | 41.2 | 32.0 |
| Ligands | 19.5 | 45.8 | 27.4 |
| Water | 34.8 | 42.8 | 37.4 |
| RMSD bond lengths (Å) | 0.008 | 0.003 | 0.006 |
| RMSD bond angles (°) | 1.05 | 0.75 | 0.84 |
| Ramachandran statistics | |||
| Favored regions (%) | 95.9 | 95.8 | 97.1 |
| Allowed regions (%) | 4.1 | 4.2 | 2.9 |
| Outliers (%) | 0 | 0 | 0 |
| Rotamer outliers (%) | 0 | 0.7 | 1.3 |
| Clash score | 1.07 | 1.47 | 2.11 |
| MolProbity score | 1.11 (99th percentile of similar resolution structures) | 1.20 (99th percentile of similar resolution structures) | 1.14 (99th percentile of similar resolution structures) |