4O75

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

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	2013-10-31
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	42.939, 49.610, 60.845
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.704 - 1.550
Rwork	0.157
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.011
RMSD bond angle	1.426
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	1.580
High resolution limit [Å]	1.550	1.550
Number of reflections	24998
<I/σ(I)>	46.7	5.5
Completeness [%]	100.0	100
Redundancy	7.1	6.7

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 FOSTAMATINIB, VAPOR DIFFUSION, HANGING DROP, temperature 291K