4RRY
Crystal Structure of Apo Murine H90W Cyclooxygenase-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 | 2012-10-05 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 181.195, 134.465, 121.887 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.364 - 2.429 |
| R-factor | 0.2101 |
| Rwork | 0.209 |
| R-free | 0.25850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nt1 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.832 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASES |
| Refinement software | PHENIX ((phenix.refine: 1.8.4_1496)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.364 | 2.520 |
| High resolution limit [Å] | 2.429 | 2.430 |
| Rmerge | 0.107 | 0.235 |
| Number of reflections | 112512 | |
| <I/σ(I)> | 17.1 | |
| Completeness [%] | 99.8 | 99.62 |
| Redundancy | 5.2 | 6.9 |
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 |
