4O78

Crystal structure of the first bromodomain of human BRD4 in complex with GW612286X

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	37.252, 46.465, 77.826
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.228 - 1.340
Rwork	0.119
R-free	0.14410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.009
RMSD bond angle	1.281
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	24998
<I/σ(I)>	50.1	12.9
Completeness [%]	100.0	100
Redundancy	7.1	6.3

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 GW612286X, VAPOR DIFFUSION, HANGING DROP, temperature 291K