6CJ2

Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG056

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	2015-08-20
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	32.816, 47.412, 78.666
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.286 - 1.470
R-factor	0.1842
Rwork	0.183
R-free	0.21370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wiv
RMSD bond length	0.006
RMSD bond angle	1.221
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]	78.670	1.500
High resolution limit [Å]	1.470	1.470
Rmerge	0.083
Rmeas	0.092
Rpim	0.039	0.774
Number of reflections	21521	1029
<I/σ(I)>	14.1	1.1
Completeness [%]	99.7	98.8
Redundancy	5.6	4.3
CC(1/2)	0.998	0.491

Crystallization Conditions

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