6YKY

Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-25
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.966000
Spacegroup name	P 21 21 21
Unit cell lengths	65.978, 100.883, 195.522
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.080 - 2.520
R-factor	0.201
Rwork	0.198
R-free	0.25100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2I6L
RMSD bond length	0.010
RMSD bond angle	1.140
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	autoBUSTER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.900	2.560
High resolution limit [Å]	2.520	2.520
Rmerge	0.095	1.056
Rmeas	0.109	1.243
Rpim	0.051	0.646
Number of reflections	36937	103
<I/σ(I)>	10.5	2
Completeness [%]	92.8	4.3
Redundancy	4.1	3.6
CC(1/2)	0.998	0.530

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	100 mM Bis-Tris (pH 6), 100 mM Lithium acetate, 18%v/v Sokalan CP42, 3%vv Glycerol