6H4Z

Crystal structure of human KDM5B in complex with compound 16a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-27
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9282
Spacegroup name	P 65 2 2
Unit cell lengths	144.480, 144.480, 154.350
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	65.690 - 2.300
R-factor	0.188
Rwork	0.186
R-free	0.21100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a1f
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.180	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.113	1.738
Number of reflections	42633	2975
<I/σ(I)>	21	1.8
Completeness [%]	99.7	96.5
Redundancy	19.6	19.6
CC(1/2)	0.999	0.656

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	100 nL of protein is mixed with 200 nL of crystallisation solution containing 1.6 M Na/K phosphate, 0.1 M HEPES pH 7.5, and with 20 nL of seeds obtained in the same conditions. Inhibitor is soaked in crystals by addition directly to the drops of DMSO dissolved compound