6DQ5

LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N43 i.e. 3-((6-(4-acryloyl-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	2016-02-12
Detector	RAYONIX MX-300
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	116.749, 62.134, 46.601
Unit cell angles	90.00, 92.13, 90.00

Refinement procedure

Resolution	32.965 - 1.890
R-factor	0.2284
Rwork	0.227
R-free	0.25390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ivb
RMSD bond length	0.002
RMSD bond angle	0.494
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]	32.970	1.960
High resolution limit [Å]	1.890	1.890
Rmerge	0.163	0.885
Rpim	0.079	0.428
Number of reflections	26638
<I/σ(I)>	9.6	1.9
Completeness [%]	98.9	96
Redundancy	5.1	4.7
CC(1/2)		0.673

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