9L6M
Crystal Structure of BRD2 BD1 domain in complex with small molecule inhibitor Isoxazole azepine compound.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 298 |
| Detector technology | CCD |
| Collection date | 2024-07-15 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 115.633, 56.138, 68.118 |
| Unit cell angles | 90.00, 94.22, 90.00 |
Refinement procedure
| Resolution | 45.650 - 1.780 |
| R-factor | 0.20696 |
| Rwork | 0.205 |
| R-free | 0.24845 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.965 |
| Data reduction software | CrystFEL |
| Data scaling software | CrystalClear |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0405) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.650 | 1.820 |
| High resolution limit [Å] | 1.780 | 1.780 |
| Rmerge | 0.051 | 0.800 |
| Number of reflections | 41465 | 2269 |
| <I/σ(I)> | 13.3 | |
| Completeness [%] | 99.4 | |
| Redundancy | 6.8 | |
| CC(1/2) | 0.999 | 0.696 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298.15 | 0.1M HEPES (7.5), 26% PEG 3350, 0.2M Amm sulphate |
