Table 3. Data Collection and Refinement Statistics for BRD4(1) and BRD9 Complexes.
| Data Collection | ||
|---|---|---|
| PDB ID | 4NQM | 4NQN |
| protein | BRD4(1) | BRD9 |
| ligand | compd 51 | compd 51 |
| space group | P212121 | P212121 |
| cell dimensions | ||
| a, b, c (Å) | 45.51, 46.57, 62.38 | 47.12, 48.42, 69.32 |
| α, β, γ (deg) | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 |
| resolution* (Å) | 1.58 (1.66–1.58) | 1.73 (1.82–1.73) |
| unique observations* | 18694 (2514) | 17147 (2438) |
| completeness* (%) | 98.7 (93.5) | 99.9 (99.8) |
| redundancy* | 3.9 (2.8) | 4.4 (4.1) |
| Rmerge* | 0.049 (0.439) | 0.060 (0.523) |
| I/σI* | 15.7 (2.0) | 12.6 (2.0) |
| Refinement | ||
|---|---|---|
| resolution (Å) | 1.58 | 1.73 |
| Rwork/Rfree (%) | 16.9/20.3 | 19.0/24.5 |
| no. of atoms (protein/other/water) | 1082/45/166 | 946/37/158 |
| B-factors (Å2) (protein/other/water) | 17.04/18.34/30.66 | 30.71/22.55/37.40 |
| rmsd bonds (Å) | 0.015 | 0.016 |
| rmsd angles (deg) | 1.666 | 1.587 |
| Ramachadran favored (%) | 99.17 | 98.11 |
| allowed (%) | 0.83 | 1.89 |
| disallowed (%) | 0.00 | 0.00 |
a
Values in parentheses correspond to the highest resolution shell.