9L61
Crystal Structure of BRD2 BD2 domain in complex with small molecule inhibitor Mivebresib ABBV-075
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU ULTRAX 18 |
| Temperature [K] | 273 |
| Detector technology | CMOS |
| Collection date | 2024-08-29 |
| Detector | BRUKER PHOTON 100 |
| Wavelength(s) | 1.5 |
| Spacegroup name | P 1 |
| Unit cell lengths | 35.370, 41.630, 45.390 |
| Unit cell angles | 97.04, 112.86, 105.48 |
Refinement procedure
| Resolution | 40.440 - 2.400 |
| R-factor | 0.21314 |
| Rwork | 0.208 |
| R-free | 0.30380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.472 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0405) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.440 | 2.290 |
| High resolution limit [Å] | 2.210 | 2.210 |
| Rmerge | 0.052 | 0.157 |
| Number of reflections | 9598 | 527 |
| <I/σ(I)> | 13.6 | |
| Completeness [%] | 86.6 | |
| Redundancy | 2.8 | |
| CC(1/2) | 0.994 | 0.850 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 0.1M Bis tris (5.5), 25% PEG 3350, 0.2M Sod chloride |
