8BOM

Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 14

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	32.560, 107.000, 40.360
Unit cell angles	90.00, 108.56, 90.00

Refinement procedure

Resolution	31.120 - 1.120
R-factor	0.1641
Rwork	0.164
R-free	0.17680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6q7d
RMSD bond length	0.009
RMSD bond angle	1.124
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.260	1.190
High resolution limit [Å]	1.120	1.120
Rmeas	0.093	0.184
Number of reflections	94907	14488
<I/σ(I)>	11.5	0.95
Completeness [%]	94.4	89.5
Redundancy	6.97	6.8
CC(1/2)	1.000	0.430

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	291	37,5 % Precipitant Mix 4 (25% (v/v) Hexylene glycol, 25% (w/v) Poly(ethylene glycol) 1000, 25% (w/v) Poly(ethylene glycol) 3350), 0.1M Bicin pH 7.6, 0.1 M Amino acids mix (0.2 M DL-Alanine, 0.2M DL-Glutamic acid monohydrate, 0.2M DL-Lysine monohydrochloride, 0.2M DL-Serine, 0.2M Glycine)