4O7A

Crystal structure of the first bromodomain of human BRD4 in complex with SB-409514

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	93
Detector technology	CCD
Collection date	2013-11-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	37.199, 44.146, 78.383
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.981 - 1.340
Rwork	0.145
R-free	0.17430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.009
RMSD bond angle	1.449
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.360
High resolution limit [Å]	1.340	1.340
Number of reflections	28459
<I/σ(I)>	46.5	9.1
Completeness [%]	95.5	93.1
Redundancy	7.4	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		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 SB-409514, HANGING DROP, VAPOR-DIFFUSION, TEMPERATURE 291K