3TZI
X-ray crystal structure of arachidonic acid bound in the cyclooxygenase channel of G533V murine COX-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 | 2009-09-24 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.9780 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 122.265, 133.508, 181.093 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.990 - 2.150 |
| R-factor | 0.17179 |
| Rwork | 0.170 |
| R-free | 0.20960 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1cvu |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.266 |
| 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 | 2.270 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.087 | 0.447 |
| Number of reflections | 76377 | |
| <I/σ(I)> | 12.7 | 3.3 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 5.1 | 4.9 |
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 |
