4FM5
X-ray structure of des-methylflurbiprofen bound to murine COX-2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-04-12 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97929 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 181.632, 135.696, 125.150 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.860 - 2.810 |
| R-factor | 0.24279 |
| Rwork | 0.240 |
| R-free | 0.28974 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nt1 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.984 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.900 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.158 | 0.842 |
| Number of reflections | 74531 | |
| <I/σ(I)> | 6.92 | 2.03 |
| Completeness [%] | 98.5 | 81.56 |
| Redundancy | 4.1 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 291 | 50 mM EPPS pH 8.0, 20~25% PEG MME 550, 80~120 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
