6YG3

Crystal structure of MKK7 (MAP2K7) covalently bound with CPT1-70-1

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	2014-10-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	58.170, 64.490, 85.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.380 - 2.050
R-factor	0.1908
Rwork	0.188
R-free	0.23510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dyl
RMSD bond length	0.015
RMSD bond angle	1.519
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.385	30.385	2.160
High resolution limit [Å]	2.050	6.480	2.050
Rmerge	0.098	0.030	0.935
Rmeas	0.107	0.033	1.014
Rpim	0.041	0.013	0.387
Number of reflections	20596	731	2930
<I/σ(I)>	10.7	18.6	0.8
Completeness [%]	99.1	98.7	98.4
Redundancy	6.6	6	6.6
CC(1/2)	0.998		0.494

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.2	277.15	19% PEG3350, 0.25 M ammonium acetate, 0.1 M tris, pH 8.2