8VMH

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	2020-01-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	65.640, 74.050, 77.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.120 - 2.460
R-factor	0.2096
Rwork	0.207
R-free	0.26250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.537
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]	65.640	2.400
High resolution limit [Å]	2.310	2.310
Number of reflections	16921	1609
<I/σ(I)>	9.2
Completeness [%]	98.8
Redundancy	6
CC(1/2)	0.990	0.690

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)