8VNX

A structural study of selectivity mechanisms for JNK3 and p38 alpha with indazole scaffold probing compounds

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	52.220, 71.210, 107.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.490 - 2.000
R-factor	0.2141
Rwork	0.212
R-free	0.25570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.728
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.490	2.060
High resolution limit [Å]	2.000	2.000
Number of reflections	27866	2572
<I/σ(I)>	4
Completeness [%]	99.6
Redundancy	6
CC(1/2)	0.990	0.760

Crystallization Conditions

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