4AP7

Crystal structure of C-MET kinase domain in complex with 4-((6-(4- fluorophenyl)-(1,2,4)triazolo(4,3-b)(1,2,4)triazin-3-yl)methyl)phenol

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]	77
Detector technology	CCD
Collection date	2005-01-31
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 2
Unit cell lengths	76.708, 93.387, 46.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.530 - 1.800
Rwork	0.191
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.800
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	EPMR
Refinement software	CNX (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.810
High resolution limit [Å]	1.750	1.750
Rmerge	0.080	0.630
Number of reflections	33132
<I/σ(I)>	17	1.2
Completeness [%]	95.9	74.6
Redundancy	3.8	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	286	CRYSTALS WERE OBTAINED AT 13 DEGRESS C IN 1-5 DAYS FROM HANGING DROPS CONTAINING 1.2 MICROLITERS OF PROTEIN: COMPOUND SOLUTION (1:5 MOLAR RATIO) AND 1.2 MICROLITERS OF PRECIPITATING SOLUTION (0.05 M CITRATE-PHOSPHATE, PH 4.6, 0-25 MM NACL, 21 % (W/V) PEG-3350). TO OBTAIN LARGER CRYSTALS, STREAK SEEDING WAS EMPLOYED USING THE CRYSTALS JUST MENTIONED AS DONORS, UNDER THE SAME CONDITIONS EXCEPT 275 MM NACL WAS USED AND THE DROPS WERE EQUILIBRATED OVERNIGHT BEFORE SEEDING WAS PERFORMED