8VO4

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	2020-01-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	52.230, 71.040, 107.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.770 - 2.070
R-factor	0.2215
Rwork	0.220
R-free	0.25080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.092
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]	59.270	2.140
High resolution limit [Å]	2.060	2.060
Number of reflections	25184	2480
<I/σ(I)>	2.8
Completeness [%]	99.7
Redundancy	4.1
CC(1/2)	0.990	0.770

Crystallization Conditions

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