7S1N

N-Aromatic-Substituted Indazole Derivatives as Brain Penetrant and Orally Bioavailable JNK3 Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-01-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	52.271, 71.138, 107.798
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.900 - 2.110
R-factor	0.2276
Rwork	0.226
R-free	0.26740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ksk
RMSD bond length	0.009
RMSD bond angle	1.034
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.900	2.150
High resolution limit [Å]	2.110	2.110
Rmerge	0.067	0.660
Number of reflections	23446	5204
<I/σ(I)>	13.3	2.3
Completeness [%]	98.9
Redundancy	4.4
CC(1/2)	0.998	0.844

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277.15	0.2 M ammonium tartrate pH 7.2, 18 % PEG 3350