7KSK

Thiophenyl-Pyrazolourea Derivatives as Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2017-09-21
Detector	RAYONIX MX300HE
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	52.137, 71.224, 107.599
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.800 - 1.840
R-factor	0.249
Rwork	0.247
R-free	0.29000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jnk
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (DEV_3965)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.800	1.867
High resolution limit [Å]	1.836	1.836
Number of reflections	31286	1775
<I/σ(I)>	17.7
Completeness [%]	87.4
Redundancy	4.2
CC(1/2)	0.999	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	0.2 M ammonium tartrate pH 7.0, 20 % PEG 3350