6YG6

Crystal structure of MKK7 (MAP2K7) covalently bound with type-II inhibitor TL10-105

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	72.651, 69.934, 73.763
Unit cell angles	90.00, 119.36, 90.00

Refinement procedure

Resolution	47.330 - 2.150
R-factor	0.2053
Rwork	0.204
R-free	0.23890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dyl
RMSD bond length	0.012
RMSD bond angle	1.336
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0123)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.330	47.329	2.270
High resolution limit [Å]	2.150	6.800	2.150
Rmerge	0.101	0.054	0.906
Rmeas	0.113	0.061	1.020
Rpim	0.050	0.027	0.460
Number of reflections	35192	1161	5117
<I/σ(I)>	10	7.8	0.7
Completeness [%]	99.9	99.8	99.9
Redundancy	5.3	5.1	5.1
CC(1/2)	0.996		0.659

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.2	293.15	19% PEG3350, 0.15 M ammonium acetate, 0.1 M tris, pH 8.2