4FM5
X-ray structure of des-methylflurbiprofen bound to murine COX-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 | 2012-04-12 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97929 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 181.632, 135.696, 125.150 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.860 - 2.810 |
R-factor | 0.24279 |
Rwork | 0.240 |
R-free | 0.28974 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nt1 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.984 |
Data reduction software | HKL-2000 |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.900 |
High resolution limit [Å] | 2.800 | 2.800 |
Rmerge | 0.158 | 0.842 |
Number of reflections | 74531 | |
<I/σ(I)> | 6.92 | 2.03 |
Completeness [%] | 98.5 | 81.56 |
Redundancy | 4.1 | 4 |
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 |