3I5N

Crystal structure of c-Met with triazolopyridazine inhibitor 13

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-07-14
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	41.977, 43.241, 158.232
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.700 - 2.000
Rwork	0.225
R-free	0.26700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cd8
RMSD bond length	0.007
RMSD bond angle	1.025
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.700	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.043	0.174
Number of reflections	19840
<I/σ(I)>	29.2	7.1
Completeness [%]	97.5	93.3
Redundancy	3.4	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.8	298	15% PEG 4000, 0.1 M HEPES, 40 mM beta-mercaptoethanol, 6% isopropanol, 3% ethanol , pH 7.8, VAPOR DIFFUSION, temperature 298K