8PT9

JNK1 covalently bound to BD838 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	106.552, 106.552, 99.795
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.000 - 2.700
R-factor	0.2149
Rwork	0.206
R-free	0.22530
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]	49.900	2.830
High resolution limit [Å]	2.700	2.700
Rmerge	0.107	2.430
Rmeas	0.112	2.552
Rpim	0.034	0.775
Total number of observations	371981	49790
Number of reflections	34772	4623
<I/σ(I)>	17	1.2
Completeness [%]	99.9
Redundancy	10.7	10.8
CC(1/2)	0.999	0.544

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