8PT0

ERK2 covelently bound to RU75 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)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	41.490, 77.050, 123.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.520 - 1.650
R-factor	0.1783
Rwork	0.177
R-free	0.20690
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.520	7.380	1.690
High resolution limit [Å]	1.650	5.220	1.650
Rmerge	0.093	0.056	1.357
Rmeas	0.097	0.058	1.415
Number of reflections	48499	1053	3515
<I/σ(I)>	13.99
Completeness [%]	100.0
Redundancy	12.5
CC(1/2)	0.999	0.998	0.718

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	30% PEG3350, 0.1 M Tris pH 8.5.