6BH0

LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR (R)-2-((2-chlorophenyl)(2-(piperidin-1-yl)ethoxy)methyl)-1l2-pyrrolo[3,2-b]pyridine-7-carboxylic acid (Compound N51)

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	116.813, 61.954, 46.858
Unit cell angles	90.00, 92.36, 90.00

Refinement procedure

Resolution	32.947 - 1.985
R-factor	0.1896
Rwork	0.188
R-free	0.21870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e6h
RMSD bond length	0.002
RMSD bond angle	0.477
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]	32.950	2.060
High resolution limit [Å]	1.985	1.985
Rmerge	0.127	0.649
Rpim	0.072	0.404
Number of reflections	23086	2242
<I/σ(I)>	10.9	2
Completeness [%]	99.7	98.2
Redundancy	4	3.2
CC(1/2)		0.683

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