4O72

Crystal structure of the first bromodomain of human BRD4 in complex with NU7441

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	CCD
Collection date	2013-11-22
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	38.140, 43.160, 78.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.652 - 1.400
Rwork	0.131
R-free	0.15580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.008
RMSD bond angle	1.216
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.440
High resolution limit [Å]	1.400	1.400
Number of reflections	26039
<I/σ(I)>	25.4	4
Completeness [%]	99.0	92.6
Redundancy	3.4	1.8

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 NU7441, VAPOR DIFFUSION, HANGING DROP, temperature 291K