6DQ6

LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N44 i.e. 3-((2-(pyridin-2-yl)-6-(4-(vinylsulfonyl)-1,4-diazepan-1-yl)pyrimidin-4-yl)amino)propanoic 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	2016-02-22
Detector	RAYONIX MX300HE
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	117.319, 62.441, 46.754
Unit cell angles	90.00, 92.38, 90.00

Refinement procedure

Resolution	33.122 - 1.587
R-factor	0.1808
Rwork	0.180
R-free	0.20230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ivb
RMSD bond length	0.002
RMSD bond angle	16.973
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]	33.130	1.630
High resolution limit [Å]	1.587	1.587
Rmerge	0.123	0.735
Rpim	0.051	0.471
Number of reflections	44542
<I/σ(I)>	15.6	1.8
Completeness [%]	97.8	76.2
Redundancy	6.1
CC(1/2)		0.617

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