6BH4

LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 5-(1-(tert-butyl)-1H-pyrazol-4-yl)-6-isopropyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (Compound N75/CPI-48)

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	2017-07-15
Detector	RAYONIX MX300-HS
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	117.249, 62.536, 46.664
Unit cell angles	90.00, 92.27, 90.00

Refinement procedure

Resolution	35.796 - 2.047
R-factor	0.1982
Rwork	0.197
R-free	0.21820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e6h
RMSD bond length	0.006
RMSD bond angle	0.462
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.800	2.120
High resolution limit [Å]	2.047	2.047
Rmerge	0.162	0.581
Rpim	0.075	0.325
Number of reflections	20031	1622
<I/σ(I)>	10.4	2
Completeness [%]	94.2	76.9
Redundancy	4.8	2.7
CC(1/2)		0.761

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