7JUV

Crystal Structure of KSR2:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor APS-9-95-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	80
Detector technology	PIXEL
Collection date	2019-08-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 61 2 2
Unit cell lengths	139.000, 139.000, 222.000
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.770 - 3.360
R-factor	0.2425
Rwork	0.242
R-free	0.25460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2y4i
RMSD bond length	0.003
RMSD bond angle	0.813
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.14rc1_3177)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.440
High resolution limit [Å]	3.350	3.350
Number of reflections	18486	1331
<I/σ(I)>	11.9
Completeness [%]	99.7
Redundancy	11.02
CC(1/2)	0.998	0.599

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 2000, MES, pH 6.5, Magnesium acetate