7JUR

Crystal Structure of KSR2: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]	100
Detector technology	CCD
Collection date	2018-08-19
Detector	RAYONIX MX300-HS
Wavelength(s)	0.98
Spacegroup name	P 61 2 2
Unit cell lengths	140.000, 140.000, 222.000
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.895 - 2.820
Rwork	0.237
R-free	0.27740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2y4i
RMSD bond length	0.007
RMSD bond angle	1.085
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	2.890
High resolution limit [Å]	2.820	2.820
Number of reflections	31255	2270
<I/σ(I)>	15.87	2.53
Completeness [%]	100.0	100
Redundancy	13.7
CC(1/2)	0.999	0.520

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	12% PEG-3350, 100 mM MES pH 6.25, 200 mM Magnesium Acetate