8VS0

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
Spacegroup name	P 21 21 21
Unit cell lengths	53.460, 71.330, 107.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.780 - 2.460
R-factor	0.1976
Rwork	0.193
R-free	0.25040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.736
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]	43.010	2.560
High resolution limit [Å]	2.460	2.460
Number of reflections	15534	1717
<I/σ(I)>	8.9
Completeness [%]	99.7
Redundancy	6.1
CC(1/2)	0.900	0.963

Crystallization Conditions

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