5FJH

Crystal structure of human JMJD2C catalytic domain in complex with epitherapuetic compound 2-(((2-((2-(dimethylamino)ethyl) (ethyl)amino) -2-oxoethyl)amino)methyl)isonicotinic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-15
Detector	DECTRIS PILATUS 2M
Spacegroup name	P 2 21 21
Unit cell lengths	89.240, 95.920, 100.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.767 - 2.100
R-factor	0.1867
Rwork	0.185
R-free	0.22490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xml
RMSD bond length	0.008
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.770	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.090	0.590
Number of reflections	50575
<I/σ(I)>	8.9	2
Completeness [%]	99.3	99.2
Redundancy	3.3	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.25		21% PEG 3350 5% 1,2-ETHANEDIOL 0.2 M NANO3 0.1 M BIS-TRIS PROPANE PH 7.25