6DQD

LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N53 i.e. 2-(5-([1,1'-biphenyl]-3-yl)-4-(1-(2-(piperidin-1-yl)ethoxy)ethyl)-1H-pyrazol-1-yl)isonicotinic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-24
Detector	RAYONIX MX-300
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	116.610, 61.899, 46.649
Unit cell angles	90.00, 92.17, 90.00

Refinement procedure

Resolution	30.950 - 1.987
R-factor	0.1902
Rwork	0.189
R-free	0.21740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ivb
RMSD bond length	0.003
RMSD bond angle	0.628
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]	30.950	2.060
High resolution limit [Å]	1.987	1.987
Rmerge	0.161	0.940
Rpim	0.083	0.507
Number of reflections	22852	2231
<I/σ(I)>	9
Completeness [%]	99.7	97.7
Redundancy	4.9	4.3
CC(1/2)		0.492

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