6DQ7

LINKED KDM5A JMJ DOMAIN BOUND TO THE POTENTIAL HYDROLYSIS PRODUCT OF INHIBITOR N45 i.e. 3-((6-(4-(2-cyano-3-methylbut-2-enoyl)-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic 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	2016-02-13
Detector	RAYONIX MX-300
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	117.506, 62.309, 46.695
Unit cell angles	90.00, 92.39, 90.00

Refinement procedure

Resolution	33.140 - 1.852
R-factor	0.1927
Rwork	0.192
R-free	0.20930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ivb
RMSD bond angle	0.465
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((dev_2666: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.140	1.920
High resolution limit [Å]	1.850	1.850
Rmerge	0.076	0.593
Rpim	0.037	0.299
Number of reflections	28578	2696
<I/σ(I)>	19.2	2.3
Completeness [%]	99.5	95.7
Redundancy	5	4.4
CC(1/2)		0.833

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