6CJ2
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG056
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-08-20 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 32.816, 47.412, 78.666 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.286 - 1.470 |
| R-factor | 0.1842 |
| Rwork | 0.183 |
| R-free | 0.21370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4wiv |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.221 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.7_650) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 78.670 | 1.500 |
| High resolution limit [Å] | 1.470 | 1.470 |
| Rmerge | 0.083 | |
| Rmeas | 0.092 | |
| Rpim | 0.039 | 0.774 |
| Number of reflections | 21521 | 1029 |
| <I/σ(I)> | 14.1 | 1.1 |
| Completeness [%] | 99.7 | 98.8 |
| Redundancy | 5.6 | 4.3 |
| CC(1/2) | 0.998 | 0.491 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 295 | 100mM Sodium Nitrate, 5% Ethylene Glycol, 18% (w/v) PEG3350 |
