5IVJ

Linked KDM5A Jmj Domain Bound to the Inhibitor N11 [3-({1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoro-1H-indazol-3-yl}amino)pyridine-4-carboxylic 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	2015-11-20
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	116.556, 62.516, 46.772
Unit cell angles	90.00, 92.32, 90.00

Refinement procedure

Resolution	32.979 - 1.569
R-factor	0.1602
Rwork	0.159
R-free	0.18940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e6h
RMSD bond length	0.015
RMSD bond angle	1.208
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.979	1.610
High resolution limit [Å]	1.569	1.569
Rmerge	0.120	0.885
Number of reflections	46861
<I/σ(I)>	17.6	2.3
Completeness [%]	99.7	96.8
Redundancy	7.2	3.1

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