6BH2

LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR (R)-N-(1-(3-isopropyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl)cyclopropanecarboxamide (Compound N54)

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	2016-06-17
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000000
Spacegroup name	C 1 2 1
Unit cell lengths	117.003, 62.496, 46.964
Unit cell angles	90.00, 92.58, 90.00

Refinement procedure

Resolution	33.063 - 1.447
R-factor	0.1889
Rwork	0.188
R-free	0.20540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e6h
RMSD bond length	0.002
RMSD bond angle	0.489
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]	33.063	1.500
High resolution limit [Å]	1.447	1.447
Rmerge	0.110	0.870
Rpim	0.045	0.702
Number of reflections	57330	4064
<I/σ(I)>	16.1	2
Completeness [%]	95.6	68.3
Redundancy	6	1.6
CC(1/2)		0.389

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