9X7C
Crystal Structure of BRD2 BD1 domain in complex with small molecule inhibitor Mivebresib ABBV-075
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2025-10-13 |
| Detector | Bruker AXIOM 200 |
| Wavelength(s) | 1.5678 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.700, 55.960, 69.330 |
| Unit cell angles | 90.00, 95.53, 90.00 |
Refinement procedure
| Resolution | 56.590 - 2.300 |
| R-factor | 0.21513 |
| Rwork | 0.212 |
| R-free | 0.28403 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.738 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0405) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.590 | 2.390 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.097 | 0.261 |
| Number of reflections | 19465 | 6059 |
| <I/σ(I)> | 9.3 | |
| Completeness [%] | 99.9 | |
| Redundancy | 3.1 | |
| CC(1/2) | 0.972 | 0.545 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 1M Hepes (7.5), 26% PEG 3350, 0.2M Amm sulphate |
