6BH5

LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(3-(piperidin-1-yl)propoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (Compound N48)

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	2016-02-13
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	116.370, 61.843, 46.704
Unit cell angles	90.00, 92.35, 90.00

Refinement procedure

Resolution	32.841 - 1.651
R-factor	0.1963
Rwork	0.195
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e6h
RMSD bond length	0.002
RMSD bond angle	0.466
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]	32.841	1.710
High resolution limit [Å]	1.650	1.650
Rmerge	0.062	0.501
Rpim	0.031	0.293
Number of reflections	39298	3505
<I/σ(I)>	22	2
Completeness [%]	98.7	89
Redundancy	4.8	3.5
CC(1/2)		0.780

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