8PT8

JNK1 covalently bound to RU135 cyclohexenone based inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-15
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9763
Spacegroup name	P 31
Unit cell lengths	107.720, 107.720, 99.085
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.320 - 2.780
R-factor	0.2194
Rwork	0.206
R-free	0.21840
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.540	2.930
High resolution limit [Å]	2.780	2.780
Rmerge	0.099	2.316
Rmeas	0.104	2.432
Rpim	0.031	0.737
Total number of observations	349063	51175
Number of reflections	32361	4757
<I/σ(I)>	18	1.4
Completeness [%]	99.9
Redundancy	10.8	10.8
CC(1/2)	0.999	0.518

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	8% PEG 3350, 0.1 M HEPES pH 7.5