Table 1.
Data collection and refinement statistics
| MtrR + β-Estradiol | MtrR + Testosterone | MtrR + Progesterone | MtrR + Ethinyl Estradiol | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | C 1 2 1 | I 1 2 1 | I 1 2 1 | I 1 2 1 |
| Cell dimensions | ||||
| a, b, c (Å) | 219.31, 84.60, 59.11 | 58.91, 84.87, 212.52 | 58.18, 85.05, 211.81 | 57.92, 85.71, 211.56 |
| a, b, γ (°) | 90, 103.1, 90 | 90, 92.25, 90 | 90, 91.24, 90 | 90, 90.78, 90 |
| Resolution (Å) | 46.46–2.37 (2.46–2.37) | 48.37–2.22 (2.29–2.22) | 48.01–2.40 (2.40–2.31) | 43.52–3.2 (3.314–3.2) |
| Rmerge | 0.064 (0.226) | 0.049 (0.747) | 0.031 (0.377) | 0.051 (0.368) |
| I / sigma(I) | 10.7 (0.7) | 17.3 (2.2) | 14.6 (2.3) | 11.53 (2.3) |
| Completeness (%) | 95.52 (99.7) | 99.9 (99.9) | 98.1 (100) | 98.46 (97.3) |
| Redundancy | 5.3 | 7.3 | 3.3 | 1.9 |
| CC1/2 | 0.999 (0.979) | 0.999 (0.850) | 0.999 (0.886) | 0.997 (0.815) |
| Refinement | ||||
| Resolution (Å) | 2.37 | 2.22 | 2.31 | 3.20 |
| No. reflections | 40975 (3907) | 51794 (4520) | 44455 (4492) | 16981 (1655) |
| Rwork / Rfree (%) | 19.2/24.4 | 20.8/26.1 | 21.0/25.1 | 20.1/27.7 |
| No. atoms | 6523 | 6155 | 6114 | 6125 |
| Protein | 6169 | 5979 | 5955 | 5993 |
| Ligand/ion | 116 | 109 | 108 | 118 |
| Water | 238 | 67 | 51 | 14 |
| B-factors | 41.38 | 62.11 | 66.12 | 87.67 |
| Protein | 40.94 | 62.05 | 65.58 | 87.41 |
| Ligand/ion | 61.86 | 67.17 | 99.26 | 102.13 |
| Water | 42.87 | 59.21 | 59.03 | 76.62 |
| r.m.s. deviations | ||||
| Bond lengths (Å) | 0.008 | 0.008 | 0.007 | 0.009 |
| Bond angles (°) | 1.02 | 0.93 | 0.82 | 1.15 |
| Ramachandran Analysis | ||||
| Favored (%) | 98.8 | 98.0 | 98.3 | 87.9 |
| Allowed (%) | 1.2 | 2.0 | 1.7 | 10.8 |
*Values in parentheses are for highest-resolution shell.