5IU2

Discovery of imidazoquinolines as a novel class of potent, selective and in vivo efficacious COT kinase inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010-11-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 2 21 21
Unit cell lengths	65.480, 87.430, 125.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.010 - 2.700
R-factor	0.2339
Rwork	0.233
R-free	0.25790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y85
RMSD bond length	0.008
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.660	2.810
High resolution limit [Å]	2.700	2.700
Number of reflections	20386
<I/σ(I)>	12.53
Completeness [%]	99.9
Redundancy	6.53

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1 M Bis-Tris pH 7, 1.7 m ammonium sulfate, 0.01 M proline. Protein solution (COT:compound 1:1) was mixed with an equal volume (1 uL) of reservoir solution. Equilibration was done over 500 uL reservoir solution.