8R5E

JNK1 covalently bound to RU77 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	2023-10-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976300
Spacegroup name	P 21 21 21
Unit cell lengths	65.341, 75.249, 82.869
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.770 - 1.700
R-factor	0.17719
Rwork	0.174
R-free	0.22161
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.341	1.961	1.848
High resolution limit [Å]	1.697	1.912	1.697
Rmerge	0.053		1.353
Rmeas	0.060
Rpim	0.026
Number of reflections	34746	1737	1737
<I/σ(I)>	22.1	2.438	1.712
Completeness [%]	94.6	88.3	67.6
Redundancy	9.3	9.87	8.1
CC(1/2)	1.000	0.825	0.761

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	8% PEG 20000 , 0,1 M HEPES pH 7.5, 10% MPD, and as reservoir 1.25 M NaCl was used