8VT6

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	2020-09-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.996
Spacegroup name	P 21 21 21
Unit cell lengths	66.180, 70.440, 77.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.800 - 2.310
R-factor	0.1663
Rwork	0.161
R-free	0.21580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.019
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.800	1.980
High resolution limit [Å]	1.930	1.930
Number of reflections	16200	1796
<I/σ(I)>	19.1
Completeness [%]	99.8
Redundancy	7
CC(1/2)	0.990	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	296	PEG 4000, Na cacodylate, n-octyl-b-D-glucoside (b-OG)