7L9M

Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with bivalent inhibitor GXH-II-083

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2018-02-02
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.8266
Spacegroup name	P 1
Unit cell lengths	30.270, 40.070, 57.350
Unit cell angles	100.10, 104.61, 90.07

Refinement procedure

Resolution	29.080 - 1.450
R-factor	0.1767
Rwork	0.176
R-free	0.20180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
RMSD bond length	0.020
RMSD bond angle	2.319
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2-3874_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.080	29.080	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.201	0.216	0.225
Rmeas	0.236	0.251	0.318
Total number of observations	103746
Number of reflections	40473	485	2837
<I/σ(I)>	17.47	48.15	3.44
Completeness [%]	88.9	95.7	84.1
Redundancy	2.563	3.584	1.939
CC(1/2)	0.947	0.927	0.917

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Ammonium sulfate, 0.1 M Tris HCl pH 8.5, 25% PEG 3350