4P5Q

Human EphA3 Kinase domain in complex with quinoxaline derivatives

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-02-22
Detector	PSI PILATUS 6M
Wavelength(s)	0.99989
Spacegroup name	P 1 21 1
Unit cell lengths	53.374, 38.196, 75.771
Unit cell angles	90.00, 101.61, 90.00

Refinement procedure

Resolution	39.189 - 1.350
R-factor	0.158
Rwork	0.157
R-free	0.18190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qob
RMSD bond length	0.005
RMSD bond angle	1.257
Data reduction software	XDS (VERSION January 10, 2014 BUILT=20140115)
Data scaling software	Aimless (VESION: 0.2.17)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.480	47.480	1.370
High resolution limit [Å]	1.350	7.390	1.350
Rmerge	0.049	0.027	0.705
Rpim	0.028	0.018	0.398
Total number of observations	261570	590	12017
Number of reflections	64017
<I/σ(I)>	15.9	34.1	2.1
Completeness [%]	97.1	45.3	93.2
Redundancy	4.1	2.9	4

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 sulf ate, 22.5% PEG 3350