3QMO
X-ray crystal structure of NS-398 bound to the cyclooxygenase channel of cyclooxygenase-2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE A1 |
| Synchrotron site | CHESS |
| Beamline | A1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-05-09 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.9777 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 120.428, 131.213, 179.568 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.990 - 3.000 |
| R-factor | 0.17805 |
| Rwork | 0.176 |
| R-free | 0.22457 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1cvu |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.465 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 3.160 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.124 | 0.475 |
| Number of reflections | 27226 | |
| <I/σ(I)> | 9.8 | 3 |
| Completeness [%] | 99.6 | 100 |
| Redundancy | 3.9 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 296 | 23-34% Polyacrylic acid 5100, 100mM HEPES pH 7.5, 20mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 296K |
