5L6O

EphB3 kinase domain covalently bound to an irreversible inhibitor (compound 3)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-01-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	46.817, 57.214, 113.184
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.590 - 1.880
R-factor	0.19
Rwork	0.189
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zfy
RMSD bond length	0.010
RMSD bond angle	0.930
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	MOLREP
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.210	57.210	1.980
High resolution limit [Å]	1.880	5.930	1.880
Rmerge	0.049	0.035	0.548
Number of reflections	25671
<I/σ(I)>	17.6		2.5
Completeness [%]	100.0	99.7	100
Redundancy	6.2	5.7	4.8
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	1,4-dioxane, Tris buffer, magnesium chloride