6HDQ

N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH : 8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-27
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 2
Unit cell lengths	40.360, 112.700, 30.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.370 - 1.700
R-factor	0.20633
Rwork	0.205
R-free	0.24051
RMSD bond length	0.006
RMSD bond angle	1.134
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.370	1.790
High resolution limit [Å]	1.700	1.700
Number of reflections	15858
<I/σ(I)>	18.2
Completeness [%]	99.3	99.4
Redundancy	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	298	20% PEG6K, 0.2M LiCl, 0.1M tris pH8 at 20C