Table 1.
Data collection and refinement statistics
| Notum_ Fragment 106 | Notum_Melatonin | Notum_N‐acetylserotonin | |
|---|---|---|---|
| PDB ID code | 6TR7 | 6TR5 | 6TR6 |
| Ligand code | HWH | ML1 | ASE |
| Data collection | |||
| X‐ray source (Diamond) | I04‐1 | I04‐1 | I04 |
| Wavelength (Å) | 0.92819 | 0.92819 | 1.0400 |
| Space group | P212121 | P212121 | P212121 |
| Cell dimensions | |||
| a, b, c (Å) | 60.3, 73.3, 79.0 | 60.3, 73.2, 79.0 | 59.5,72.7, 77.9 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 1.47 (1.50‐1.47)a | 1.51 (1.54 −1.51) | 1.35 (1.37 ‐ 1.35) |
| R merge | 0.062 (‐‐‐) | 0.065 (‐‐‐) | 0.045 (‐‐‐) |
| I/σI | 12.7 (1.1) | 15.0 (1.3) | 23.6 (1.0) |
| Completeness (%) | 100 (98.6) | 99.6 (94.1) | 97.3 (73.9) |
| Redundancy | 6.3 (5.6) | 11.0 (7.4) | 10.9 (3.8) |
| Refinement | |||
| Resolution (Å) | 53.76‐1.47 | 53.68‐1.51 | 53.15‐1.35 |
| No. reflections | 377 315 (16 138) | 61 149 (18 952) | 793 975 (10 267) |
| R work/R free | 0.198/0.228 | 0.196/0.226 | 0.181/0.193 |
| No. atoms | |||
| Protein | 2887 | 2772 | 2797 |
| Ligand/other | 32/92 | 34/58 | 32/58 |
| Water | 150 | 117 | 150 |
| B‐factors (Å2) | |||
| All atoms | 23 | 27 | 23 |
| Ligand/inside pocket | 24 | 39 | 30 |
| Ligand/outside pocket | 26 | 38 | 30 |
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.008 | 0.007 | 0.006 |
| Bond angles (°) | 0.9 | 0.9 | 0.9 |
a
Values in parentheses are for highest resolution shell.