3DTW
Crystal structure of the VEGFR2 kinase domain in complex with a benzisoxazole inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 31-ID |
Synchrotron site | APS |
Beamline | 31-ID |
Temperature [K] | 93 |
Detector technology | CCD |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.9793 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.244, 68.355, 88.485 |
Unit cell angles | 90.00, 92.16, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.900 |
Rwork | 0.215 |
R-free | 0.27900 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.008 |
RMSD bond angle | 1.390 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 3.000 |
High resolution limit [Å] | 2.900 | 2.900 |
Rmerge | 0.113 | 0.450 |
Number of reflections | 14388 | |
<I/σ(I)> | 9.8 | 2.4 |
Completeness [%] | 97.3 | 93.3 |
Redundancy | 2.9 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8 | 277 | polyethylene glycol 5000 monomethyl ether, sodium chloride, ammonium sulfate, isopropanol, HEPES, beta-mercaptoethanol, pH 8.0, VAPOR DIFFUSION, temperature 277K |