3N8Y
Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-07-25 |
Detector | MARMOSAIC 225 mm CCD |
Spacegroup name | P 65 |
Unit cell lengths | 182.327, 182.327, 103.106 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 29.840 - 2.600 |
R-factor | 0.184 |
Rwork | 0.184 |
R-free | 0.20000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1q4g |
RMSD bond length | 0.006 |
RMSD bond angle | 1.020 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.840 | 2.670 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.077 | |
Number of reflections | 58765 | |
<I/σ(I)> | 23.7391 | |
Completeness [%] | 98.0 | 79.3 |
Redundancy | 7.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | 273 | SODIUM CITRATE, LITHIUM CHLORIDE, SODIUM AZIDE, N-OCTYL GLUCOSIDE, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 273K |