24OS
Crystal Structure of BRD3 BD1 domain in complex with small molecule inhibitor IBET-762
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2024-07-24 |
| Detector | ADSC QUANTUM 1 |
| Wavelength(s) | 0.9 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 43.171, 55.355, 122.334 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.040 - 1.830 |
| R-factor | 0.25226 |
| Rwork | 0.249 |
| R-free | 0.31446 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.693 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0405) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.170 | 1.870 |
| High resolution limit [Å] | 1.830 | 1.830 |
| Rmerge | 0.135 | 1.063 |
| Number of reflections | 26527 | 1357 |
| <I/σ(I)> | 9 | |
| Completeness [%] | 99.0 | |
| Redundancy | 12.9 | |
| CC(1/2) | 0.998 | 0.680 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 10mM HEPES (pH 7.5),150mM NaCl, 0.5mM TCEP |
