5MLJ

Bromodomain of Human GCN5 with 4-bromo-2-methyl-5-(((3R,5R)-1-methyl-5-phenylpiperidin-3-yl)amino)pyridazin-3(2H)-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-08-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97626
Spacegroup name	P 21 21 21
Unit cell lengths	45.630, 74.000, 76.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.840 - 1.800
R-factor	0.16889
Rwork	0.167
R-free	0.21101
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.978
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.840	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.043	0.069
Number of reflections	22545
<I/σ(I)>	18.2	10.5
Completeness [%]	92.8	73
Redundancy	2.6	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M Ammonium acetate, 0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3,350