4TWO

Human EphA3 Kinase domain in complex with compound 164

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-10-18
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54179
Spacegroup name	P 1 21 1
Unit cell lengths	53.221, 38.068, 75.310
Unit cell angles	90.00, 100.83, 90.00

Refinement procedure

Resolution	30.773 - 2.047
R-factor	0.1646
Rwork	0.163
R-free	0.20060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qob
RMSD bond length	0.007
RMSD bond angle	0.989
Data reduction software	XDS (VERSION January 10, 2014 BUILT=20140115)
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.070	38.068	2.160
High resolution limit [Å]	2.050	6.470	2.050
Rmerge		0.016	0.137
Rmeas	0.043
Rpim	0.026	0.013	0.099
Total number of observations	49627	1557	6732
Number of reflections	18078
<I/σ(I)>	23	55.1	8.1
Completeness [%]	95.5	94.9	90.9
Redundancy	2.7	2.5	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1M sodium cacodylate pH 6.5, 0.15M ammonium sulfate, 22.5% PEG 3350