5W55

Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG048

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	2017-04-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	43.411, 51.351, 56.755
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.078 - 1.354
R-factor	0.1706
Rwork	0.169
R-free	0.19470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wiv
RMSD bond length	0.009
RMSD bond angle	1.144
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]	56.760	1.380
High resolution limit [Å]	1.350	1.350
Rmerge	0.060	0.945
Rpim	0.029	0.474
Number of reflections	28061	1245
<I/σ(I)>	16.4
Completeness [%]	99.2	90.3
Redundancy	5.2	4.6
CC(1/2)	0.997	0.602

Crystallization Conditions

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