8PSW

ERK2 covalently bound to RU67 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)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	41.470, 77.390, 127.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.140 - 2.000
R-factor	0.1905
Rwork	0.189
R-free	0.21470
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.140	8.940	2.050
High resolution limit [Å]	2.000	6.320	2.000
Rmerge	0.149	0.073	1.608
Rmeas	0.155	0.077	1.684
Number of reflections	28485	634	2058
<I/σ(I)>	10.49
Completeness [%]	100.0
Redundancy	11.8
CC(1/2)	0.998	0.997	0.871

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	30% PEG1000, 0.1M HEPES pH 7.5