7MR5

Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-052

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	2018-04-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 1
Unit cell lengths	30.080, 39.710, 57.180
Unit cell angles	99.95, 104.45, 89.99

Refinement procedure

Resolution	29.368 - 1.820
R-factor	0.1618
Rwork	0.159
R-free	0.21180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
RMSD bond length	0.007
RMSD bond angle	1.045
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.11.1-2575_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.368	29.368	1.870
High resolution limit [Å]	1.820	8.000	1.820
Rmerge	0.086	0.058	0.291
Rmeas	0.100	0.068	0.342
Total number of observations	74812
Number of reflections	20285	219	1500
<I/σ(I)>	10.97	15.89	5.56
Completeness [%]	89.6	88	88.8
Redundancy	3.688	3.521	3.632
CC(1/2)	0.993	0.992	0.937

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Lithium sulfate monohydrate, 0.1 M TRIS hydrochloride pH 8.5, 30% w/v Polyethylene glycol 4 000