5W55
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG048
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-04-15 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.9792 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 43.411, 51.351, 56.755 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.078 - 1.354 |
R-factor | 0.1706 |
Rwork | 0.169 |
R-free | 0.19470 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4wiv |
RMSD bond length | 0.009 |
RMSD bond angle | 1.144 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.11.1_2575)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 56.760 | 1.380 |
High resolution limit [Å] | 1.350 | 1.350 |
Rmerge | 0.060 | 0.945 |
Rpim | 0.029 | 0.474 |
Number of reflections | 28061 | 1245 |
<I/σ(I)> | 16.4 | |
Completeness [%] | 99.2 | 90.3 |
Redundancy | 5.2 | 4.6 |
CC(1/2) | 0.997 | 0.602 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 295 | 100mM Sodium Nitrate, 5% Ethylene Glycol, 18% (w/v) PEG3350 |