3N8X
Crystal Structure of Cyclooxygenase-1 in Complex with Nimesulide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-07-25 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 65 |
| Unit cell lengths | 181.709, 181.709, 103.454 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.600 - 2.750 |
| R-factor | 0.182 |
| Rwork | 0.181 |
| R-free | 0.22700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1q4g |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.512 |
| 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] | 29.600 | 2.830 |
| High resolution limit [Å] | 2.790 | 2.750 |
| Rmerge | 0.088 | |
| Number of reflections | 48200 | |
| <I/σ(I)> | 17.042 | |
| Completeness [%] | 96.8 | 70 |
| Redundancy | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 273 | SODIUM CITRATE, LITHIUM CHLORIDE, SODIUM AZIDE, N-OCTYL GLUCOSIDE, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 273K |
