5VGI

Crystal Structure of KDM4 with the Small Molecule Inhibitor QC6352

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-D
Synchrotron site	APS
Beamline	14-BM-D
Temperature [K]	77
Detector technology	CCD
Collection date	2016-06-25
Detector	ADSC QUANTUM 4
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	57.318, 101.594, 141.893
Unit cell angles	90.00, 99.64, 90.00

Refinement procedure

Resolution	50.000 - 2.070
R-factor	0.1918
Rwork	0.189
R-free	0.24850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	2.312
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.150
High resolution limit [Å]	2.080	4.480	2.080
Rmerge	0.053	0.032	0.388
Rmeas	0.070	0.042	0.517
Rpim	0.046	0.028	0.338
Total number of observations	163174
Number of reflections	85582	8208	8677
<I/σ(I)>	8
Completeness [%]	88.4	83.3	90.2
Redundancy	1.9	2	1.8
CC(1/2)		0.996	0.726

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		273	25% PEG 4000, 100mM HEPES pH 7.5