6BH1

LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR (S)-2-((2-chlorophenyl)(2-(piperidin-1-yl)ethoxy)methyl)-1l2-pyrrolo[3,2-b]pyridine-7-carboxylic acid (Compound N52)

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	2016-03-16
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	116.028, 61.786, 46.643
Unit cell angles	90.00, 92.47, 90.00

Refinement procedure

Resolution	27.275 - 1.932
R-factor	0.1609
Rwork	0.160
R-free	0.18390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e6h
RMSD bond length	0.005
RMSD bond angle	0.724
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.280	2.020
High resolution limit [Å]	1.930	1.930
Rmerge	0.107	0.733
Rpim	0.063	0.451
Number of reflections	24685	2411
<I/σ(I)>	13.1	2.3
Completeness [%]	99.9	99.7
Redundancy	3.8	3.4
CC(1/2)		0.725

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