6HET

Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative AT055

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.03318
Spacegroup name	P 1 21 1
Unit cell lengths	32.826, 107.404, 40.577
Unit cell angles	90.00, 108.72, 90.00

Refinement procedure

Resolution	38.429 - 1.208
R-factor	0.1915
Rwork	0.191
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6fnf
RMSD bond length	0.009
RMSD bond angle	1.126
Data reduction software	XDS (XDSapp 2.0)
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.430	1.280
High resolution limit [Å]	1.208	1.208
Rmeas	0.142
Number of reflections	80126	12434
<I/σ(I)>	7.08	0.4
Completeness [%]	98.1	94.2
Redundancy	6.59	6.49
CC(1/2)	0.998	0.109

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	37.5 % MPD/PEG1000/PEG3350 (MD), 0.1 M Amino Acids Mix (MD), 0.1 M MES pH 6.5