Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Ligand | ||
|---|---|---|
| ARC-3353 | ARC-3372 | |
| PDB code | 5htb | 5htc |
| Data collection | ||
| Space group | P212121 | P212121 |
| Unit-cell parameters (Å, °) | a = 77.79, b = 78.89, c = 81.75, α = β = γ = 90.0 | a = 77.97, b = 78.90, c = 81.06, α = β = γ = 90.0 |
| Resolution (Å) | 24.91–1.70 (1.79–1.70) | 25.02–1.50 (1.58–1.50) |
| Unique observations | 55487 (7999) | 79693 (11332) |
| Completeness (%) | 99.2 (99.0) | 99.0 (97.6) |
| Multiplicity | 4.1 (3.7) | 5.6 (5.6) |
| R merge | 0.087 (0.552) | 0.054 (0.262) |
| Mean I/σ(I) | 8.9 (2.2) | 17.0 (5.9) |
| Wilson B value (Å2) | 17.7 | 14.0 |
| Refinement | ||
| R work/R free (%) | 16.2/18.1 | 15.0/17.1 |
| No. of atoms | ||
| Protein | 2710 | 2738 |
| Ligand | 91 | 182 |
| Others | 391 | 426 |
| B factors (Å2) | ||
| Protein | 23 | 20 |
| Ligand | 28 | 27 |
| Others | 36 | 34 |
| R.m.s.d., bonds (Å) | 0.016 | 0.016 |
| R.m.s.d., angles (°) | 1.6 | 1.6 |
| Ramachadran statistics | ||
| Favoured (%) | 98.83 | 98.56 |
| Allowed (%) | 1.17 | 1.44 |
| Disallowed (%) | 0 | 0 |