6BGY

LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(2-(1-methylpyrrolidin-2-yl)ethoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid(Compound 46)

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 MX300-HS
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	116.685, 61.943, 46.747
Unit cell angles	90.00, 92.22, 90.00

Refinement procedure

Resolution	30.971 - 1.220
R-factor	0.167
Rwork	0.166
R-free	0.19330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e6h
RMSD bond length	0.011
RMSD bond angle	1.086
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (dev_2863)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.971	1.250
High resolution limit [Å]	1.220	1.220
Rmerge	0.091	0.764
Rpim	0.034	0.593
Number of reflections	80439	1184
<I/σ(I)>	18.9	1.1
Completeness [%]	81.7	18.1
Redundancy	7.1	1.6
CC(1/2)		0.449

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