6YQP
Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW22
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID30B |
Synchrotron site | ESRF |
Beamline | ID30B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-11-30 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.70848 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.031, 44.432, 78.766 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.400 - 1.250 |
R-factor | 0.161022437993 |
Rwork | 0.159 |
R-free | 0.19335 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3mxf |
RMSD bond length | 0.005 |
RMSD bond angle | 0.803 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 78.800 | 1.270 |
High resolution limit [Å] | 1.250 | 1.250 |
Rmerge | 0.071 | 0.490 |
Number of reflections | 36807 | 1827 |
<I/σ(I)> | 13.1 | 2.8 |
Completeness [%] | 99.9 | |
Redundancy | 7.5 | |
CC(1/2) | 0.998 | 0.884 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | Protein solution: 10 mg/ml in 10 mM HEPES, pH 7.5, 150 mM NaCl, 0.5 mM TCEP, and 5% glycerol. 50 mM stock solution of TW22 in DMSO added to give a final inhibitor concentration 1.5 mM. Reservoir buffer: 24% PEG 3350, 0.2 M sodium formate, 15 % ethylene glycol and 0.1 M bis-Tris-propane pH 7.9 |