3N8Z
Crystal Structure of Cyclooxygenase-1 in Complex with Flurbiprofen
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 5ID-B |
| Synchrotron site | APS |
| Beamline | 5ID-B |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-08-19 |
| Detector | MAR225 |
| Spacegroup name | P 65 |
| Unit cell lengths | 181.490, 181.490, 103.661 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 31.630 - 2.900 |
| R-factor | 0.177 |
| Rwork | 0.176 |
| R-free | 0.20700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1q46 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.910 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 31.630 | 2.970 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Number of reflections | 43176 | |
| <I/σ(I)> | 6.269 | |
| Completeness [%] | 99.9 | 97.5 |
| Redundancy | 9.7 |
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 |
