8R5F

ERK2 covalently bound to RU83 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 EIGER X 16M
Wavelength(s)	0.976300
Spacegroup name	P 21 21 21
Unit cell lengths	41.486, 77.081, 123.251
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.350 - 1.650
R-factor	0.194
Rwork	0.193
R-free	0.21780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.403
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]	123.250	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.059	1.895
Rmeas	0.061	1.968
Rpim	0.017	0.528
Total number of observations	651533	32888
Number of reflections	48540	2376
<I/σ(I)>	19.6	1.5
Completeness [%]	100.0
Redundancy	13.4	13.8
CC(1/2)	0.999	0.678

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	10% PEG 8000, 0.1 M TRIS pH 8.5, 1.25 M NaCl as reservoir