7OVJ

Protein kinase MKK7 in complex with difluoro-phenethyltriazole-substituted pyrazolopyrimidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-20
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9197
Spacegroup name	P 21 21 21
Unit cell lengths	61.050, 68.800, 83.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.660 - 2.350
R-factor	0.2038
Rwork	0.202
R-free	0.24450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qfl
RMSD bond length	0.001
RMSD bond angle	0.448
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.400
High resolution limit [Å]	2.350	2.350
Rmeas	0.007	0.942
Number of reflections	15135	894
<I/σ(I)>	23.3	3.21
Completeness [%]	100.0
Redundancy	13.22
CC(1/2)	0.990	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	180-220 mM sodium citrate, 15-25 % PEG3350