5F5Z

Crystal structure of the first bromodomain of human BRD4 in complex with MA2-014

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	34.600, 47.370, 77.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.615 - 1.760
Rwork	0.156
R-free	0.20430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o78
RMSD bond length	0.010
RMSD bond angle	1.331
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.615		1.810
High resolution limit [Å]	1.760	7.870	1.760
Rmerge	0.041	0.017	0.348
Rmeas	0.045	0.019	0.375
Total number of observations	93858
Number of reflections	13222	184	958
<I/σ(I)>	30.26	78.39	5.67
Completeness [%]	99.9	98.9	99.9
Redundancy	7.1

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 MA2-014