6YG7

Crystal structure of MKK7 (MAP2K7) covalently bound with type-II inhibitor SB1-G-23

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	72.070, 69.240, 72.250
Unit cell angles	90.00, 117.92, 90.00

Refinement procedure

Resolution	61.830 - 2.200
R-factor	0.2095
Rwork	0.207
R-free	0.25100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dyl
RMSD bond length	0.014
RMSD bond angle	1.472
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.830	46.935	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge	0.070	0.044	0.770
Rmeas	0.078	0.049	0.859
Rpim	0.034	0.021	0.375
Number of reflections	32046	1064	4662
<I/σ(I)>	10.2	10.5	0.9
Completeness [%]	99.9	99.6	99.9
Redundancy	5	4.8	4.9
CC(1/2)	0.998		0.740

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	25% PEG3350, 0.1 M ammonium acetate, 0.1 M tris, pH 8.5