8PSY

ERK2 covelently bound to RU68 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	41.900, 78.330, 127.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.360 - 2.550
R-factor	0.1918
Rwork	0.190
R-free	0.23180
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]	49.360	8.060	2.620
High resolution limit [Å]	2.550	6.580	2.550
Rmerge	0.154	0.066	1.455
Rmeas	0.161	0.069	1.520
Number of reflections	14259	408	1052
<I/σ(I)>	11.84
Completeness [%]	99.9
Redundancy	11.6
CC(1/2)	0.998	0.999	0.636

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	30% PEG1000, 0.1M Na-citrate pH 5.5