3N8Z
Crystal Structure of Cyclooxygenase-1 in Complex with Flurbiprofen
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 5ID-B |
Synchrotron site | APS |
Beamline | 5ID-B |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2006-08-19 |
Detector | MAR225 |
Spacegroup name | P 65 |
Unit cell lengths | 181.490, 181.490, 103.661 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 31.630 - 2.900 |
R-factor | 0.177 |
Rwork | 0.176 |
R-free | 0.20700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1q46 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.910 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 31.630 | 2.970 |
High resolution limit [Å] | 2.900 | 2.900 |
Number of reflections | 43176 | |
<I/σ(I)> | 6.269 | |
Completeness [%] | 99.9 | 97.5 |
Redundancy | 9.7 |
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 |