8PT5

ERK2 covelently bound to RU187 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)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	41.442, 76.836, 123.322
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.660 - 1.950
R-factor	0.2061
Rwork	0.204
R-free	0.23540
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.840	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.130	3.428
Rmeas	0.135	3.561
Rpim	0.037	0.959
Total number of observations	395767	27917
Number of reflections	29603	2039
<I/σ(I)>	12.3	0.9
Completeness [%]	100.0
Redundancy	13.4	13.7
CC(1/2)	0.999	0.567

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	10% PEG8000, 0.1 M Na-citrate pH 5.5