7CQE

Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with AZD-7762

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	116.118, 69.203, 92.606
Unit cell angles	90.00, 118.42, 90.00

Refinement procedure

Resolution	43.530 - 2.690
R-factor	0.2031
Rwork	0.197
R-free	0.25930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mh7
RMSD bond length	0.009
RMSD bond angle	1.660
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.750
High resolution limit [Å]	2.687	2.700
Rmerge	0.103	0.400
Rmeas	0.115	0.455
Rpim	0.051	0.210
Number of reflections	17283	738
<I/σ(I)>	13.8	3.333
Completeness [%]	95.9	84.2
Redundancy	4.7	4
CC(1/2)	0.986	0.875

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		287	Protein 40mg/mL in 20mM Tris-Cl, pH 8.0, 500mM sodium chloride, 2mM DTT. inhibitor (5 mM final concentration) overnight, Mixed 1:1 with crystallization solution (100mM Tris-Cl, pH 8.5, 4M sodium chloride)