6BGU

LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(propoxy)methyl)-1H-pyrrolo[3,2-b]pyridine (Compound N9)

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	116.530, 62.084, 46.640
Unit cell angles	90.00, 92.29, 90.00

Refinement procedure

Resolution	32.910 - 1.684
R-factor	0.1982
Rwork	0.198
R-free	0.20820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e6h
RMSD bond length	0.002
RMSD bond angle	0.498
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]	32.910	1.750
High resolution limit [Å]	1.680	1.680
Rmerge	0.143	0.857
Rpim	0.045	0.284
Number of reflections	37329	3685
<I/σ(I)>	17.1	4
Completeness [%]	100.0	100
Redundancy	11	10
CC(1/2)		0.885

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