3NTG
Crystal structure of COX-2 with selective compound 23d-(R)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2002-06-05 |
| Detector | MAR CCD 165 mm |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 180.268, 134.273, 122.615 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.190 - 2.190 |
| R-factor | 0.211 |
| Rwork | 0.206 |
| R-free | 0.25500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.232 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Number of reflections | 134127 | |
| <I/σ(I)> | 8.7 | 1 |
| Completeness [%] | 88.2 | 83.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 291 | VAPOR DIFFUSION, HANGING DROP, temperature 291K |
