6DQA

Linked KDM5A JMJ Domain Bound to Inhibitor N70 i.e.[2-((3-aminophenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-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	2016-03-11
Detector	RAYONIX MX300-HS
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	116.726, 61.687, 46.633
Unit cell angles	90.00, 92.47, 90.00

Refinement procedure

Resolution	32.887 - 1.888
R-factor	0.171
Rwork	0.170
R-free	0.20070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ivb
RMSD bond length	0.006
RMSD bond angle	0.746
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]	32.890	1.960
High resolution limit [Å]	1.888	1.888
Rmerge	0.112	0.860
Rpim	0.056	0.434
Number of reflections	26328	2564
<I/σ(I)>	15.9	2.4
Completeness [%]	98.8	97.7
Redundancy	4.9
CC(1/2)		0.765

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