7B3M

MEK1 in complex with compound 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+
Temperature [K]	100
Detector technology	CCD
Collection date	2017-05-09
Detector	RIGAKU SATURN A200
Wavelength(s)	1.542
Spacegroup name	P 21 21 21
Unit cell lengths	57.685, 71.916, 157.715
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.860 - 2.300
R-factor	0.22
Rwork	0.217
R-free	0.26800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e8n
RMSD bond length	0.009
RMSD bond angle	1.140
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	157.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.111	0.463
Number of reflections	28130	2865
<I/σ(I)>	12	3.5
Completeness [%]	93.8	99.3
Redundancy	4.1
CC(1/2)	0.890	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	MEK1 was prepared in buffer containing 25 mM Tris pH 7.5, 150 mM NaCl, 5% glycerol and 1 mM TCEP at a concentration of 10 mg/ml mixed with 2 mM MgCl2 and 2 mM AMP-PNP, and incubated at room temperature for 30 minutes. Crystals were obtained from hanging drops by mixing a 1:1 ratio of protein solution with well solution containing 2 M AmSO4, 0.1 M NaCl and 0.1 M Bis-tris pH 6.1-6.2 at room temperature.