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 |