7MR6

Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-082

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	2018-06-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 1
Unit cell lengths	30.230, 40.350, 57.200
Unit cell angles	100.23, 104.69, 90.29

Refinement procedure

Resolution	29.544 - 1.850
R-factor	0.2072
Rwork	0.204
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
RMSD bond length	0.008
RMSD bond angle	1.031
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.11.1-2575_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.544	29.544	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.127	0.069	0.323
Rmeas	0.151	0.080	0.457
Total number of observations	65715
Number of reflections	19818	237	1130
<I/σ(I)>	6.58	11.83	2
Completeness [%]	90.2	97.5	70.2
Redundancy	3.316	3.367	1.926
CC(1/2)	0.984	0.994	0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Sodium chloride, 0.1 M BIS-TRIS pH 5.5, 25% w/v Polyethylene glycol 3,350