4Y83

Crystal structure of COT kinase domain in complex with 5-(2-amino-5-(quinolin-3-yl)pyridin-3-yl)-1,3,4-oxadiazole-2(3H)-thione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 31
Unit cell lengths	101.952, 101.952, 108.315
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	88.290 - 2.890
R-factor	0.2037
Rwork	0.202
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER-TNT (BUSTER 2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	88.310	88.310	2.970
High resolution limit [Å]	2.890	15.380	2.890
Rmerge	0.088	0.034	0.448
Rmeas	0.097	0.038	0.492
Total number of observations	162522
Number of reflections	28213	184	2217
<I/σ(I)>	14.72	30.78	3.67
Completeness [%]	100.0	97.9	100
Redundancy	5.76

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	298	Reservoir solution: 8% (w/v) PEG4000, 12% (v/v) ethylene glycol, 7% (v/v) iso-propanol