4RS0
Crystal Structure of Murine H90W Cyclooxygenase-2 Complexed with S-ibuprofen
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 41 2 2 |
Unit cell lengths | 173.207, 173.207, 204.364 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.275 - 2.807 |
R-factor | 0.1735 |
Rwork | 0.172 |
R-free | 0.19820 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nt1 |
RMSD bond length | 0.002 |
RMSD bond angle | 0.652 |
Data reduction software | HKL-2000 |
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] | 48.275 | 2.910 |
High resolution limit [Å] | 2.807 | 2.810 |
Rmerge | 0.137 | 0.809 |
Number of reflections | 38044 | |
<I/σ(I)> | 7.5 | 3 |
Completeness [%] | 99.7 | 96.96 |
Redundancy | 7.5 | 8.2 |
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 |