3HS7
X-ray crystal structure of docosahexaenoic acid bound to the cyclooxygenase channel of cyclooxygenase-2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CHESS BEAMLINE A1 |
Synchrotron site | CHESS |
Beamline | A1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-12-21 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.9789 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 119.294, 131.708, 179.243 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.650 |
R-factor | 0.18366 |
Rwork | 0.181 |
R-free | 0.23404 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1cvu |
RMSD bond length | 0.006 |
RMSD bond angle | 1.021 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.790 |
High resolution limit [Å] | 2.650 | 2.650 |
Rmerge | 0.124 | 0.489 |
Number of reflections | 41205 | |
<I/σ(I)> | 10.9 | 3.4 |
Completeness [%] | 99.8 | 100 |
Redundancy | 5.9 | 5.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 296 | 23-34% Polyacrylic acid 5100, 100mM HEPES pH 7.5, 20mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 296K |