6BGZ

LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(2-(1-methyl-1H-imidazol-2-yl)ethoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (Compound N47)

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	2015-02-22
Detector	RAYONIX MX300-HS
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	116.963, 62.198, 46.779
Unit cell angles	90.00, 92.26, 90.00

Refinement procedure

Resolution	33.016 - 1.688
R-factor	0.1871
Rwork	0.186
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e6h
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]	33.020	1.688
High resolution limit [Å]	1.688	1.650
Rmerge	0.111	0.946
Rpim	0.049	0.505
Number of reflections	37456	2459
<I/σ(I)>	16.1	2
Completeness [%]	99.6	98.6
Redundancy	5.8
CC(1/2)		0.648

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