7MR7

Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-075

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 1
Unit cell lengths	30.281, 39.895, 57.456
Unit cell angles	100.03, 104.50, 90.18

Refinement procedure

Resolution	39.240 - 1.400
R-factor	0.1773
Rwork	0.176
R-free	0.19380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2-3874_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.710	54.710	1.210
High resolution limit [Å]	1.150	3.640	1.150
Rmerge	0.038	0.023	0.905
Rmeas	0.054	0.033	1.280
Rpim	0.038	0.023	0.905
Total number of observations	96130	4573	1382
Number of reflections	55324	2564	1020
<I/σ(I)>	4.6	10.2	0.5
Completeness [%]	61.1	89.7	7.7
Redundancy	1.7	1.8	1.4
CC(1/2)	0.998	0.997	0.416

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Ammonium sulfate,0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350