Table 2. Crystallography data and refinement statistics for the X-ray structures of CARM1 in complex with 1.
| Ligands | 1 |
|---|---|
| PDB code | 4IKP |
| Data collection | |
| Wavelength (Å) | 1.03321 |
| Space group | P212121 |
| Cell dimensions | |
| a, b, c (Å) | 75.1, 98.8, 206.6 |
| α, β, γ (°) | 90.0, 90.0, 90.0 |
| Resolution (Å) | 50.0–2.00 |
| Unique reflections | 104, 330 |
| Redundancy | 8.1 |
| Completeness (%) | 99.8 |
| I/σ(I) | 30.4 |
| Rsyma | 0.086 |
| Rpim | 0.032 |
| Refinement | |
| No. protein molecules/ASU | 4 |
| Resolution (Å) | 48.1–2.00 |
| Reflections used or used/free | 103,958 |
| Rwork(%) | 20.3 |
| Rfree(%) | 23.1 |
| Average B value (Å2) | 33.9 |
| Protein | 33.4 |
| Compound | 29.4 |
| Other | n/a |
| Water | 42.1 |
| Number of atoms | 11,635 |
| Protein | 10,770 |
| Compound | 117 |
| Other | n/a |
| Water | 748 |
| RMS bonds (Å) | 0.007 |
| RMS angles (°) | 1.127 |
| Wilson B (Å2) | 33.9 |
| Ramachandran plot | |
| Most favored (%) | 96.9 |
| Additional allowed (%) | 3.03 |
| Outliers (%) | 0.07 |