4RUT
crystal structure of murine cyclooxygenase-2 with 13-methyl-arachidonic Acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-07-24 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97918 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 215.796, 121.539, 134.943 |
| Unit cell angles | 90.00, 123.60, 90.00 |
Refinement procedure
| Resolution | 112.393 - 2.160 |
| R-factor | 0.1775 |
| Rwork | 0.176 |
| R-free | 0.22410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3NT1 chain A |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.453 |
| 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] | 112.400 | 2.240 |
| High resolution limit [Å] | 2.160 | 2.160 |
| Rmerge | 0.136 | 1.350 |
| Number of reflections | 152390 | |
| <I/σ(I)> | 10.12 | 1.48 |
| Completeness [%] | 98.1 | 95.94 |
| Redundancy | 5.7 | 5.7 |
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 |
