8AOF

Specific covalent inhibitor(16) of ERK2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-23
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.54718
Spacegroup name	P 1 21 1
Unit cell lengths	48.788, 70.523, 60.345
Unit cell angles	90.00, 109.22, 90.00

Refinement procedure

Resolution	56.980 - 1.615
R-factor	0.1765
Rwork	0.174
R-free	0.21830
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.110
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	BUSTER
Refinement software	BUSTER (2.11.8 (16-JUL-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.980	1.709
High resolution limit [Å]	1.615	1.615
Rmeas		0.296
Number of reflections	43129	1323
<I/σ(I)>	8
Completeness [%]	87.0
Redundancy	2.52
CC(1/2)	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	0.25M (NH4)2SO4 33% MPEG 2000 0.02M Mercaptoethanol 0.1M pH=7.2 HEPES/NaOH