8VTF

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)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	51.762, 71.242, 107.769
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.880 - 2.400
R-factor	0.2576
Rwork	0.256
R-free	0.29710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.494
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]	53.885	2.055
High resolution limit [Å]	2.020	2.020
Number of reflections	15518	1198
<I/σ(I)>	19.4
Completeness [%]	87.5
Redundancy	4.3
CC(1/2)	0.999	0.734

Crystallization Conditions

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