8PT1

ERK2 covelently bound to RU76 cyclohexenone based inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	41.580, 77.150, 123.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.250 - 1.800
R-factor	0.1805
Rwork	0.179
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.250	8.050	1.850
High resolution limit [Å]	1.800	5.690	1.800
Rmerge	0.111	0.052	1.261
Rmeas	0.115	0.054	1.316
Number of reflections	37729	838	2713
<I/σ(I)>	13.44
Completeness [%]	100.0
Redundancy	12.7
CC(1/2)	0.999	0.999	0.780

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	20% PEG8000, 0.1 M HEPES pH 7.5