8PT3

ERK2 covelently 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	2022-12-15
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.976300
Spacegroup name	P 21 21 21
Unit cell lengths	41.937, 78.471, 122.744
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.340 - 1.800
R-factor	0.1885
Rwork	0.187
R-free	0.22220
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.340	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.065	2.151
Rmeas	0.068	2.237
Rpim	0.019	0.609
Total number of observations		29460
Number of reflections	38481	2229
<I/σ(I)>	20.3	1.4
Completeness [%]	100.0
Redundancy	13.3	13.2
CC(1/2)	1.000	0.560

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	10% PEG8000, 0.1 M Tris pH 8.5