4O77

Crystal structure of the first bromodomain of human BRD4 in complex with SB 202190

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	CCD
Collection date	2013-12-16
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	41.450, 59.510, 108.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.572 - 2.000
Rwork	0.153
R-free	0.20720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.007
RMSD bond angle	1.011
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	2.100
High resolution limit [Å]	2.000	2.000
Number of reflections	18757
<I/σ(I)>	20.7	7.3
Completeness [%]	99.8	100
Redundancy	7.1	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 SB 202190, VAPOR DIFFUSION, HANGING DROP, temperature 291K