7XNC

MEK1 bound to DS94070624

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-25
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.08
Spacegroup name	P 61 2 2
Unit cell lengths	77.232, 77.232, 223.220
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.850 - 2.100
R-factor	0.2266
Rwork	0.225
R-free	0.25120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bx0
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.850	42.850	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.206	0.041	3.695
Rmeas	0.212	0.042	3.788
Rpim	0.047	0.011	0.826
Total number of observations	472469	5947	39920
Number of reflections	24013	411	1919
<I/σ(I)>	12.4	51.7	1
Completeness [%]	100.0	99.2	100
Redundancy	19.7	14.5	20.8
CC(1/2)	0.999	1.000	0.753

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.75	277	100 mM Tris (pH 7.75), 200 mM calcium chloride, 2% DMSO, 18-20% PEG 3350