4M11
Crystal Structure of Murine Cyclooxygenase-2 Complex with Meloxicam
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 | 2012-11-19 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9792 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 121.627, 133.538, 180.232 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.954 - 2.450 |
R-factor | 0.2032 |
Rwork | 0.202 |
R-free | 0.23060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nt1 chain A |
RMSD bond length | 0.009 |
RMSD bond angle | 1.166 |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASES |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.954 | 49.954 | 2.580 |
High resolution limit [Å] | 2.450 | 7.740 | 2.450 |
Rmerge | 0.044 | 0.654 | |
Total number of observations | 21384 | 87103 | |
Number of reflections | 106951 | ||
<I/σ(I)> | 9.2 | 11 | 1.1 |
Completeness [%] | 98.9 | 96.4 | 98.4 |
Redundancy | 6.1 | 6 | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 291 | mCOX-2 protein reconstituted with a 2-fold molar excess of heme in phosphtate buffer, pH 6.7, 100 mM NaCl, 1.2% (w/v) -OG, and 0.1% NaN3, and 10-fold molar excess of inhibitors from 25 mM DMSO stocks were added to protein samples. Mixing 3 uL of the protein-inhibitor complex with 3 uL crystallization solution containing 50 mM EPPS, pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550 against reservoir solutions comprised of 50 mM EPPS, pH 8.0, 120 mM MgCl2, 22-26% PEG MME-550, VAPOR DIFFUSION, HANGING DROP, temperature 291K |