5F62

Crystal structure of the first bromodomain of human BRD4 in complex with MA4-022-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-27
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	37.830, 44.210, 78.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.260 - 1.350
Rwork	0.139
R-free	0.18290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o78
RMSD bond length	0.008
RMSD bond angle	1.232
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.260	1.390
High resolution limit [Å]	1.350	1.350
Rmerge	0.047	0.029
Rmeas	0.050	0.032
Total number of observations	211432
Number of reflections	29629	392
<I/σ(I)>	25.2	4.8
Completeness [%]	99.9	99.6
Redundancy	7.1	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM MA4-022-2