7MR8

Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-076

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	PIXEL
Collection date	2019-10-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	38.540, 39.990, 96.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.770 - 1.200
R-factor	0.1665
Rwork	0.166
R-free	0.17750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1-3660_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.770	30.770	1.230
High resolution limit [Å]	1.200	5.370	1.200
Rmerge	0.040	0.033	0.172
Rmeas	0.044	0.036	0.186
Total number of observations	335039
Number of reflections	46061	603	3099
<I/σ(I)>	26.27	41.71	9.8
Completeness [%]	97.1	96.9	90.2
Redundancy	7.274	6.39	6.863
CC(1/2)	0.999	0.997	0.983

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Ammonium sulfate, 0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3,350