4RRX
Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib
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 | 2012-10-05 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97918 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 180.985, 132.433, 120.354 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.246 - 2.780 |
| R-factor | 0.2495 |
| Rwork | 0.249 |
| R-free | 0.27730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nt1 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.653 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASES |
| Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.250 | 2.880 |
| High resolution limit [Å] | 2.780 | 2.780 |
| Rmerge | 0.141 | 0.666 |
| Number of reflections | 36512 | |
| <I/σ(I)> | 3.6 | |
| Completeness [%] | 99.0 | 92.59 |
| Redundancy | 7 | 2 |
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 |
