Table 4. X-ray Data Collection and Refinement Statistics for PRMT4 Complexes with Compounds 12a–12c and 12f–12h.
| ligand | 12a (EML734) | 12b (EML709) | 12c (EML736) | 12f (EML980) | 12g (EML982) | 12h (EML981) |
| PDB ID | 7PV6 | 7PPY | 7PPQ | 7PU8 | 7PUQ | 7PUC |
| data processing | ||||||
| wavelength (Å) | 0.968 | 0.979 | 0.979 | 0.980 | 0.980 | 0.980 |
| resolution range (Å)a | 48.40–2.40 (2.46–2.40) | 42.53–2.42 (2.49–2.42) | 45.80–2.10 (2.13–2.10) | 48.07–2.19 (2.23–2.19) | 48.01–2.09 (2.12–2.09) | 46.06–2.19 (2.23–2.19) |
| space group | P21212 | P21212 | P21212 | P21212 | P21212 | P21212 |
| unit cell | 75.0 99.5 208.5 90 90 90 | 74.7 98.8 207.0 90 90 90 | 74.8 98.5 206.9 90 90 90 | 75.2 98.8 208.4 90 90 90 | 75.1 98.7 207.8 90 90 90 | 75.3 98.9 208.2 90 90 90 |
| total reflections | 424165 (30752) | 249037 (11755) | 382899 (10013) | 1073363 (40161) | 1237125 (48566) | 1072170 (46596) |
| unique reflections | 61974 (4383) | 58136 (3623) | 89784 (3974) | 80189 (3738) | 92014 (4053) | 80457 (3971) |
| multiplicity | 6.8 (7.0) | 4.3 (3.2) | 4.3 (2.5) | 13.4 (10.7) | 13.4 (12.0) | 13.3 (11.7) |
| completeness (%) | 99.7 (96.8) | 98.3 (80.0) | 99.1 (86.7) | 98.7 (81.5) | 99.5 (90.2) | 99.2 (87.0) |
| mean ⟨I/σI⟩b | 11.3 (1.1) | 8.8 (0.9) | 9.2 (0.9) | 14.4 (1.3) | 17.8 (1.8) | 11.1 (1.1) |
| resolution limit for ⟨I/σI⟩ > 2c | 2.63 | 2.69 | 2.33 | 2.24 | 2.13 | 2.39 |
| Wilson B-factor | 50.5 | 46.1 | 38.4 | 46.2 | 42.5 | 45.3 |
| Rmeas | 0.140 (2.177) | 0.131 (1.441) | 0.101 (1.282) | 0.104 (1.678) | 0.089 (1.387) | 0.164 (2.950) |
| CC1/2 | 0.999 (0.547) | 0.998 (0.441) | 0.998 (0.416) | 0.999 (0.543) | 1.000 (0.831) | 0.999 (0.511) |
| refinement | ||||||
| resolution range | 46.17–2.40 (2.49–2.40) | 42.53–2.42 (2.51–2.42) | 45.80–2.10 (2.17–2.10) | 46.09–2.19 (2.27–2.19) | 48.01–2.09 (2.16–2.09) | 46.06–2.19 (2.27–2.19) |
| Rwork | 0.191 (0.318) | 0.205 (0.339) | 0.194 (0.323) | 0.194 (0.322) | 0.181 (0.264) | 0.202 (0.351) |
| Rfree | 0.237 (0.338) | 0.235 (0.359) | 0.228 (0.351) | 0.229 (0.344) | 0.217 (0.304) | 0.230 (0.364) |
| number of non-hydrogen atoms | 11684 | 11303 | 11827 | 11483 | 11659 | 11408 |
| macromolecules | 11282 | 10971 | 11001 | 11000 | 11001 | 10993 |
| ligands | 455 | 436 | 398 | 368 | 410 | 342 |
| solvent | 165 | 104 | 614 | 283 | 442 | 223 |
| validation | ||||||
| RMS(bonds) | 0.006 | 0.010 | 0.004 | 0.006 | 0.005 | 0.009 |
| RMS(angles) | 0.75 | 1.32 | 0.60 | 0.79 | 0.78 | 1.21 |
| Ramachandran favored (%) | 97.08 | 96.47 | 96.70 | 97.14 | 96.77 | 97.58 |
| Ramachandran outliers (%) | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| rotamer outliers (%) | 0.41 | 0.84 | 0.08 | 0.67 | 0.42 | 0.42 |
| average B-factor | 55.96 | 49.51 | 45.06 | 52.70 | 48.59 | 52.36 |
| macromolecules | 55.77 | 49.31 | 44.75 | 52.68 | 48.00 | 51.59 |
| ligands | 69.79 | 60.51 | 57.20 | 58.28 | 63.01 | 85.17 |
| solvent | 49.58 | 46.85 | 46.45 | 49.52 | 48.59 | 61.75 |
| Clashscore | 4.24 | 3.72 | 2.95 | 3.22 | 6.35 | 2.64 |
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.