7KSI

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	52.133, 71.086, 107.398
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.700 - 1.726
R-factor	0.2212
Rwork	0.220
R-free	0.25520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jnk
RMSD bond length	0.009
RMSD bond angle	0.920
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3 (19-MAR-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.700	1.808
High resolution limit [Å]	1.726	1.726
Number of reflections	26687	1335
<I/σ(I)>	16.3
Completeness [%]	86.9
Redundancy	4.5
CC(1/2)	0.999	0.613

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