5J7B

The identification and pharmacological characterization of 6-(tert-butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a highly potent and selective inhibitor of RIP2 Kinase, GSK583 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95
Spacegroup name	P 32 2 1
Unit cell lengths	132.381, 132.381, 107.280
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.530
R-factor	0.18235
Rwork	0.180
R-free	0.23255
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ar4
RMSD bond length	0.007
RMSD bond angle	1.298
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.330	2.670
High resolution limit [Å]	2.530	2.530
Rmerge	0.095	0.385
Number of reflections	36582
<I/σ(I)>	12.9	4
Completeness [%]	99.9	100
Redundancy	6	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	293	100mM Mes pH7, 12% PEG 400, 250mM CaCl2. Crystals soaked in compound for 2 hours.