5WUU

Complex structure of the first bromodomain of BRD4 with an inhibitor that containing a 2H-chromen-2-one ring

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-21
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	31.981, 47.422, 78.836
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.637 - 1.724
R-factor	0.1756
Rwork	0.173
R-free	0.20470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.007
RMSD bond angle	0.865
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall
Low resolution limit [Å]	40.640
High resolution limit [Å]	1.724
Number of reflections	13219
<I/σ(I)>	24.07
Completeness [%]	100.0
Redundancy	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	10-15% glycerol, 4M sodium formate