4RRZ
Crystal Structure of Apo Murine H90W 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 | C 1 2 1 |
| Unit cell lengths | 215.711, 121.047, 135.111 |
| Unit cell angles | 90.00, 123.20, 90.00 |
Refinement procedure
| Resolution | 45.123 - 2.569 |
| R-factor | 0.1851 |
| Rwork | 0.184 |
| R-free | 0.21620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nt1 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.707 |
| 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] | 45.123 | 2.660 |
| High resolution limit [Å] | 2.569 | 2.570 |
| Rmerge | 0.095 | 0.627 |
| Number of reflections | 91293 | |
| <I/σ(I)> | 12.9 | 2.3 |
| Completeness [%] | 98.6 | 98.65 |
| Redundancy | 4.3 | 4.3 |
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 |
