8PTA

JNK1 covalently bound to BD837 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	106.256, 106.256, 99.719
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.890 - 2.410
R-factor	0.2235
Rwork	0.210
R-free	0.22620
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.860	2.490
High resolution limit [Å]	2.410	2.410
Rmerge	0.076	2.334
Rmeas	0.080	2.511
Rpim	0.024	0.901
Total number of observations	507941	32070
Number of reflections	48570	4422
<I/σ(I)>	16	0.9
Completeness [%]	99.8
Redundancy	10.5	7.3
CC(1/2)	0.999	0.476

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	12% PEG 3000, 2-4% MPD, 0.1 M HEPES pH 7.5