4O7C

Crystal structure of the first bromodomain of human BRD4 in complex with SB-614067-R

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	36.735, 46.226, 77.556
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.854 - 1.550
Rwork	0.152
R-free	0.19020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.009
RMSD bond angle	1.260
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]	20.000	1.580
High resolution limit [Å]	1.550	1.550
Number of reflections	19788
<I/σ(I)>	34.3	4.6
Completeness [%]	99.7	96.1
Redundancy	7	5.6

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-614067-R, VAPOR DIFFUSION, HANGING DROP, temperature 291K