7X4U

Crystal structure of ERK2 with an allosteric inhibitor 2

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	2020-10-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9
Spacegroup name	P 32 2 1
Unit cell lengths	91.743, 91.743, 100.308
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.870 - 1.980
R-factor	0.199
Rwork	0.197
R-free	0.23490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qte
RMSD bond length	0.009
RMSD bond angle	0.859
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]	45.870	2.050
High resolution limit [Å]	1.980	1.980
Rmerge	0.074
Number of reflections	34494	3398
<I/σ(I)>	18.7
Completeness [%]	99.8	99.8
Redundancy	10.15
CC(1/2)		0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	Bis-Tris, Ammonium Sulfate, PEG 3350