3ZCL

X-ray Structure of c-Met kinase in complex with inhibitor (S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopropyl-(1,2,4)triazolo(4,3- b)pyridazin-6-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	97
Detector technology	CCD
Collection date	2007-05-07
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 2
Unit cell lengths	76.997, 94.509, 46.834
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.460 - 1.400
R-factor	0.194
Rwork	0.193
R-free	0.21100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wgj
RMSD bond length	0.004
RMSD bond angle	0.800
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	CNX (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.430
High resolution limit [Å]	1.400	1.400
Rmerge	0.070	0.340
Number of reflections	58868
<I/σ(I)>	32	2
Completeness [%]	87.5	53.1
Redundancy	3.8	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	286	C-MET COCRYSTALS WERE OBTAINED AT 13 DEGREES C BY THE HANGING DROP VAPOR DIFFUSION METHOD BY MIXING 1.2 MICROL OF PROTEIN SOLUTION (CONTAINING 7-13 MG/ML C-MET KD (RESIDUES 1051-1348) WITH A 5 FOLD MOLAR EXCESS OF SELECTED C-MET INHIBITOR) WITH 1.2 MICROL OF SOLUTION CONTAINING (0.05 M CITRATE-PHOSPHATE PH 4.6, 0-0.275 M NACL, AND 17-21% POLYETHYLENE GLYCOL MW=3350).