2AW1
Carbonic anhydrase inhibitors: Valdecoxib binds to a different active site region of the human isoform II as compared to the structurally related cyclooxygenase II "selective" inhibitor Celecoxib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-03-20 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.2 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.051, 41.320, 71.765 |
| Unit cell angles | 90.00, 104.26, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.460 |
| Rwork | 0.185 |
| R-free | 0.20000 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1ca2 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.400 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.500 |
| High resolution limit [Å] | 1.460 | 1.460 |
| Number of reflections | 39914 | |
| <I/σ(I)> | 15 | 4.9 |
| Completeness [%] | 96.0 | 91.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.4 | 277 | AMMONIUM SULPHATE, SODIUM CHLORIDE, TRIS-HCl, pH 8.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
