5LJ0

Crystal structure of human ATAD2 bromodomain in complex with 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-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	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.95373
Spacegroup name	P 65 2 2
Unit cell lengths	79.158, 79.158, 135.857
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	68.550 - 1.820
R-factor	0.17424
Rwork	0.174
R-free	0.18256
RMSD bond length	0.005
RMSD bond angle	0.949
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	135.860	1.920
High resolution limit [Å]	1.820	1.820
Rmerge	0.072	0.507
Number of reflections	23289
<I/σ(I)>	19.3	5.2
Completeness [%]	100.0	100
Redundancy	10.6	11.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1M trisHCl, pH 7.0-8.0, 1.2-1.5M ammonium sulphate, 20-25% PEG3350,277K