7W5O

Crystal structure of ERK2 with an allosteric inhibitor

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	2020-07-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9
Spacegroup name	P 41 21 2
Unit cell lengths	82.812, 82.812, 274.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.320 - 2.350
R-factor	0.2276
Rwork	0.225
R-free	0.27880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qp1
RMSD bond length	0.010
RMSD bond angle	1.087
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]	49.320	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.179
Number of reflections	46821	40848
<I/σ(I)>	99.9
Completeness [%]	99.8	99.43
Redundancy	13.2
CC(1/2)	0.990	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	Tacsimate, HEPES, PEGMME5000