8ELC

Human JNK2 bound to covalent inhibitor YL2056

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	63.235, 65.761, 94.117
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.060 - 2.072
R-factor	0.2103
Rwork	0.208
R-free	0.26030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3npc
RMSD bond length	0.009
RMSD bond angle	1.070
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.060	2.146
High resolution limit [Å]	2.072	2.072
Number of reflections	24374	23920
<I/σ(I)>	10.2
Completeness [%]	99.5	97.58
Redundancy	2.2
CC(1/2)	0.520	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.2 M Potassium phosphate dibasic, 20% w/v Polyethylene glycol 3,350