3KK6
Crystal Structure of Cyclooxygenase-1 in complex with celecoxib
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-07-25 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 65 |
Unit cell lengths | 181.035, 181.035, 102.698 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 41.415 - 2.750 |
R-factor | 0.2083 |
Rwork | 0.207 |
R-free | 0.24200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1q4g |
RMSD bond length | 0.009 |
RMSD bond angle | 1.013 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER (1.3.3) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.850 |
High resolution limit [Å] | 2.750 | 5.920 | 2.750 |
Rmerge | 0.079 | 0.038 | 0.547 |
Number of reflections | 49685 | ||
<I/σ(I)> | 12.4 | ||
Completeness [%] | 99.6 | 99.7 | 96.2 |
Redundancy | 7.4 | 7.5 | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.5 | 273 | SODIUM CITRATE, LITHIUM CHLORIDE, SODIUM AZIDE, N-OCTYL GLUCOSIDE, pH 6.5, vapor diffusion, temperature 273K |