6YQO

Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW12

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 6M
Wavelength(s)	0.70848
Spacegroup name	P 21 21 21
Unit cell lengths	37.166, 44.295, 78.581
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.300 - 1.070
R-factor	0.158270160267
Rwork	0.157
R-free	0.17369
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3mxf
RMSD bond length	0.005
RMSD bond angle	0.831
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]	44.290	1.090
High resolution limit [Å]	1.070	1.070
Rmerge	0.079	0.742
Number of reflections	57949	2884
<I/σ(I)>	14.3	3
Completeness [%]	99.8	99
Redundancy	10.6	10.9
CC(1/2)	0.998	0.889

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 TW12 in DMSO added to give a final inhibitor concentration 1.5 mM. Reservoir buffer: 24% PEG 3350, 0.1 M sodium formate, 15% ethylene glycol and 0.1 M bis-Tris-propane pH 7.3. Ratio protein/reservoir solution = 2:1