7JUX

Crystal Structure of KSR1:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor Trametinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	80
Detector technology	CCD
Collection date	2018-10-24
Detector	RAYONIX MX-300
Wavelength(s)	1
Spacegroup name	P 61 2 2
Unit cell lengths	137.470, 137.470, 221.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.998 - 3.340
R-factor	0.2651
Rwork	0.264
R-free	0.28300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2y4i
RMSD bond length	0.003
RMSD bond angle	0.860
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]	49.000	3.430
High resolution limit [Å]	3.340	3.340
Number of reflections	18634	1357
<I/σ(I)>	17.75
Completeness [%]	99.9
Redundancy	11.66
CC(1/2)	0.999	0.487

Crystallization Conditions

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