8VMM

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

This is a non-PDB format compatible entry.

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	2020-09-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	66.350, 74.330, 78.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.350 - 2.400
R-factor	0.207
Rwork	0.204
R-free	0.26320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.001
RMSD bond angle	0.477
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]	39.360	2.550
High resolution limit [Å]	2.400	2.400
Number of reflections	15741	2570
<I/σ(I)>	15
Completeness [%]	99.8
Redundancy	6
CC(1/2)	0.770	0.900

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)