6CD4

Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG046

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-22
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	43.157, 51.482, 56.618
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.090 - 1.230
R-factor	0.1574
Rwork	0.157
R-free	0.16800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wiv
RMSD bond length	0.007
RMSD bond angle	1.124
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.620	1.250
High resolution limit [Å]	1.230	1.230
Rmerge	0.043	0.689
Rmeas	0.047	0.846
Rpim	0.019	0.475
Number of reflections	35971	1093
<I/σ(I)>	19.6	1.1
Completeness [%]	96.3	60.6
Redundancy	5.9	2.3
CC(1/2)	0.999	0.478

Crystallization Conditions

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