6CJ1

Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG071

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	40.050, 42.227, 84.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.450 - 1.530
R-factor	0.1748
Rwork	0.174
R-free	0.19200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wiv
RMSD bond length	0.011
RMSD bond angle	1.349
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.10_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.900	1.560
High resolution limit [Å]	1.530	1.530
Rmerge	0.200
Rmeas	0.239
Rpim	0.092	0.577
Number of reflections	22183	1059
<I/σ(I)>	15	2.1
Completeness [%]	99.0	97.9
Redundancy	6.8	6.9
CC(1/2)	0.982	0.499

Crystallization Conditions

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