6BGW

LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(2-(4,4-difluoropiperidin-1-yl)ethoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid(Compound N41)

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	2015-11-20
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	116.577, 61.825, 46.758
Unit cell angles	90.00, 92.13, 90.00

Refinement procedure

Resolution	32.884 - 1.644
R-factor	0.1895
Rwork	0.188
R-free	0.21310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e6h
RMSD bond length	0.002
RMSD bond angle	0.491
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]	32.884	1.690
High resolution limit [Å]	1.640	1.640
Rmerge	0.177	0.814
Rpim	0.066	0.427
Number of reflections	39550	2569
<I/σ(I)>	11.6	1.9
Completeness [%]	98.6	96.8
Redundancy	7.7	4.4
CC(1/2)		0.623

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