8EFJ

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	66.180, 70.440, 77.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.880 - 2.310
R-factor	0.1926
Rwork	0.189
R-free	0.22260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4loo
RMSD bond length	0.010
RMSD bond angle	1.151
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.20rc3_4406)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.000	2.400
High resolution limit [Å]	2.310	2.310
Rmerge	0.039	0.072
Number of reflections	16246	1568
<I/σ(I)>	30.8
Completeness [%]	99.8
Redundancy	6.2
CC(1/2)	0.999	0.996

Crystallization Conditions

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