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). |