4O71

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	93
Detector technology	CCD
Collection date	2013-11-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	41.591, 59.657, 108.478
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.118 - 1.360
Rwork	0.137
R-free	0.16170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.009
RMSD bond angle	1.243
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]	35.000	1.380
High resolution limit [Å]	1.360	1.360
Number of reflections	58952
<I/σ(I)>	42.7	4.7
Completeness [%]	99.2	90
Redundancy	6.7	3.7

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 FLAVOPIRIDOL, VAPOR DIFFUSION, HANGING DROP, temperature 291K