6CIY

Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG069

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2015-08-19
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	40.188, 42.299, 84.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.298 - 1.680
R-factor	0.1765
Rwork	0.175
R-free	0.20740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wiv
RMSD bond length	0.007
RMSD bond angle	1.655
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.570	1.710
High resolution limit [Å]	1.680	1.680
Rmerge	0.130
Rmeas	0.149
Rpim	0.057	0.576
Number of reflections	17055	833
<I/σ(I)>	17	1.8
Completeness [%]	99.8	99.9
Redundancy	6.8	6.9
CC(1/2)		0.552

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	100mM Sodium Nitrate, 5% Ethylene Glycol, 18% (w/v) PEG3350