6YLL

Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-05
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.99977
Spacegroup name	P 43 21 2
Unit cell lengths	85.120, 85.120, 181.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.100 - 2.890
R-factor	0.246
Rwork	0.245
R-free	0.26300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2I6L
RMSD bond length	0.008
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.270	49.270	3.060
High resolution limit [Å]	2.890	8.540	2.890
Rmerge		0.047
Rmeas	0.390	0.050	3.896
Number of reflections	15620	694	2422
<I/σ(I)>	8.7	41.88	0.76
Completeness [%]	99.6	99.3	98.1
Redundancy	12.623	10.867	12.745
CC(1/2)	0.996	0.999	0.432

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	294	0.3 M CaCl2, 6% v/v PEG1500, 0.1 M Mes pH 6.5