7XC1

Crystal structure of ERK2 with an allosteric inhibitor 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9
Spacegroup name	P 41 21 2
Unit cell lengths	82.653, 82.653, 275.074
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.330 - 2.090
R-factor	0.2317
Rwork	0.230
R-free	0.27100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qp1
RMSD bond length	0.010
RMSD bond angle	1.009
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.330	2.160
High resolution limit [Å]	2.090	2.090
Number of reflections	57640	57581
<I/σ(I)>	16.8
Completeness [%]	99.9	99.6
Redundancy	13.4
CC(1/2)	0.990	0.460

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	10% PEG3350 0.1M HEPES pH 7.5 0.25M L-proline glycerol