Table 5. X-ray Data Collection and Refinement Statistics for PRMT6 Complexes with Compounds 12a, 12b, and 12f.
| ligand | 12a (EML734) | 12c (EML736) | 12f (EML980) |
| PDB ID | 7NUD | 7NUE | 7P2R |
| data processing | |||
| wavelength (Å) | 1.54178 | 1.54178 | 1.54178 |
| resolution range (Å)a | 45.08–1.65 (1.68–1.65) | 45.26–2.00 (2.05–2.00) | 45.34–2.30 (2.39–2.30) |
| space group | P21 | P21 | P21 |
| unit cell (Å, deg) | 41.8 118.1 72.0 90 104.3 90 | 41.8 118.5 71.9 90 103.1 90 | 41.8 118.7 72.1 90 102.8 90 |
| total reflections | 1494775 (29889) | 174449 (10045) | 119380 (8711) |
| unique reflections | 80845 (4071) | 45652 (3074) | 30045 (2880) |
| multiplicity | 18.5 (7.3) | 3.8 (3.3) | 4.0 (3.0) |
| completeness (%) | 99.6 (99.8) | 98.7 (91.4) | 98.7 (90.6) |
| ⟨I/σI⟩b | 14.9 (1.1) | 14.4 (2.0) | 7.2 (2.0) |
| resolution limit for ⟨I/σI⟩ > 2c | 1.72 | 2.00 | 2.30 |
| Wilson B-factor (Å2) | 21.3 | 27.9 | 35.2 |
| Rmeas | 0.123 (2.215) | 0.112 (0.737) | 0.130 (0.597) |
| CC1/2 | 0.999 (0.479) | 0.996 (0.679) | 0.989 (0.780) |
| refinement | |||
| resolution range (Å) | 37.46–1.65 (1.71–1.65) | 38.53–2.0 (2–2.0) | 45.34–2.3 (2–2.3) |
| % Rwork | 0.1961 (0.2903) | 0.1957 (0.2659) | 0.1990 (0.2649) |
| % Rfree | 0.2135 (0.3114) | 0.2434 (0.3227) | 0.2685 (0.3706) |
| number of non H atoms | 5375 | 5341 | 5396 |
| protein | 5148 | 5126 | 5266 |
| ligands | 152 | 92 | 92 |
| water | 139 | 123 | 38 |
| validation | |||
| RMS(bonds) | 0.008 | 0.008 | 0.008 |
| RMS(angles) | 1.04 | 0.99 | 1.03 |
| Ramachandran favored (%) | 98.61 | 97.83 | 98.18 |
| Ramachandran outliers (%) | 0.00 | 0.15 | 0.00 |
| rotamer outliers (%) | 0.55 | 0.55 | 0.90 |
| average B-factor (Å2) | 30.87 | 33.39 | 40.92 |
| protein | 30.69 | 33.02 | 40.59 |
| ligands | 43.30 | 58.06 | 62.86 |
| water | 29.82 | 30.33 | 32.21 |
| Clashscore | 3.49 | 4.08 | 3.32 |
a
Values in parentheses correspond to the highest-resolution shell.
b
See ref (105) for crystallographic definitions.
c
The resolution limits for ⟨I/σI⟩ > 2 are reported.