6DQE

LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N67 i.e. 2-(5-phenyl-4-(phenyl(2-(piperidin-1-yl)ethoxy)methyl)-1H-pyrazol-1-yl)isonicotinic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-16
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000000
Spacegroup name	C 1 2 1
Unit cell lengths	116.924, 61.803, 46.723
Unit cell angles	90.00, 92.38, 90.00

Refinement procedure

Resolution	32.946 - 1.689
R-factor	0.1754
Rwork	0.175
R-free	0.18730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ivb
RMSD bond length	0.002
RMSD bond angle	0.566
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.950	1.750
High resolution limit [Å]	1.689	1.689
Rmerge	0.085	0.766
Rpim	0.041	0.390
Number of reflections	37374	3696
<I/σ(I)>	18.7	1.9
Completeness [%]	100.0	99.8
Redundancy	5.1	4.6
CC(1/2)		0.718

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	1.2-1.35 M (NH4)2SO4, 0.1 M Tris-HCl (pH 8.6-9.2) 0-20% glycerol 25 mM (Na/K) dibasic/monobasic phosphate