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