3MDL
X-ray crystal structure of 1-arachidonoyl glycerol 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] | 77 |
Detector technology | CCD |
Collection date | 2007-05-07 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.9777 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 118.958, 131.773, 179.858 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.970 - 2.200 |
R-factor | 0.1676 |
Rwork | 0.165 |
R-free | 0.21466 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1cvu |
RMSD bond length | 0.008 |
RMSD bond angle | 1.127 |
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 | 2.320 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.086 | 0.417 |
Number of reflections | 67549 | |
<I/σ(I)> | 11.4 | 2.8 |
Completeness [%] | 99.2 | 95.9 |
Redundancy | 4.5 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 296 | 23-34% Polyacrylic Acid Sodium Salt, 0.1M Hepes pH 7.5, 0.02M Magnesium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 296K |