5MJA

Kinase domain of human EphB1 bound to a quinazoline-based inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9795
Spacegroup name	P 31 2 1
Unit cell lengths	101.806, 101.806, 157.140
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	76.890 - 2.140
R-factor	0.202
Rwork	0.200
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ZFX chain A
RMSD bond length	0.010
RMSD bond angle	1.050
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	BUSTER (2.11.6)
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.890	2.200
High resolution limit [Å]	2.140	2.140
Rmerge	0.108	2.164
Number of reflections	52668
<I/σ(I)>	16.2	1.5
Completeness [%]	100.0	100
Redundancy	19.7	19.3
CC(1/2)	1.000	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	18 % PEG3350, 0.1-0.2 M ammonium sulfate, 0.1 M PCTP (Sodium propionate, Sodium cacodylate trihydrate, Bis-Tris propane) buffer pH 6-9