Extended Data Table 3 |. MT1 Crystallographic data collection and refinement statistics.
| MT1-CC-ramelteona | MT1-CC-2-pmtb | MT1-CC-2-iodomelatoninc | MT1-CC-agomelatined | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P4 21 2 | P4 21 2 | P4 21 2 | P4 21 2 |
| Cell dimensions | ||||
| a, b, c (Å) | 122.3, 122.3, 122.8 | 122.4, 122.4,122.8 | 122.6, 122.6, 123.3 | 122.2, 122.2,122.8 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 29.7–2.80 (2.92–2.80) | 30.6–2.90 (3.04–2.90) | 28.9–3.20 (3.42–3.20) | 28.9–3.20 (3.42–3.20) |
| Rsplit | 0.100 (3.56) | 0.098 (2.96) | 0.150 (2.10) | 0.120 (1.67) |
| I/σI | 7.9 (0.33) | 9.4 (0.39) | 6.5 (0.57) | 8.7 (0.70) |
| CC1/2 (%) | 99.93 (56.0) | 99.95 (54.5) | 99.87 (60.4) | 99.85 (54.5) |
| Completeness (%) | 100 (100) | 100 (100) | 100 (100) | 100 (100) |
| Redundancy | 1,003 (187.4) | 2,323 (489.3) | 595 (85.8) | 1,131 (151.6) |
| Refinement | ||||
| Resolution (Å) | 29.67–2.80 | 30.00–2.90 | 28.91–3.20 | 28.87–3.20 |
| No. reflections | 23,262 | 21,300 | 15,957 | 15,853 |
| Rwork/Rfree | 0.204/0.230 | 0.203/0.229 | 0.209/0.249 | 0.232/0.257 |
| No. atoms | ||||
| Protein | 3,738 | 3,753 | 3,702 | 3,668 |
| Ligand | 19 | 23 | 18 | 18 |
| Lipid and other | 40 | 19 | 16 | 9 |
| B-factors (Å2) | ||||
| Receptor | 114.4 | 113.4 | 133.0 | 117.9 |
| PGS | 104.1 | 99.7 | 124.5 | 109.7 |
| Ligand | 101.9 | 94.3 | 126.4 | 105.3 |
| Lipids and other | 107.8 | 106.9 | 118.5 | 110.0 |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.008 | 0.009 | 0.009 | 0.009 |
| Bond angles (°) | 0.94 | 0.98 | 0.95 | 0.93 |
Footnote: Number of crystals used for structure determination: a46,679, b99,897, c21,038, and d42,423. Values in parentheses are for highest-resolution shell.