2OYU
Indomethacin-(S)-alpha-ethyl-ethanolamide bound to Cyclooxygenase-1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 32-ID |
Synchrotron site | APS |
Beamline | 32-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2004-03-28 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 1.0 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 181.410, 181.410, 103.398 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.000 - 2.700 |
R-factor | 0.241 |
Rwork | 0.241 |
R-free | 0.29200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1diy (protein only) |
RMSD bond length | 0.011 |
RMSD bond angle | 1.520 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.760 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.097 | 0.335 |
Number of reflections | 28010 | |
<I/σ(I)> | 13 | |
Completeness [%] | 99.9 | 100 |
Redundancy | 19 | 15 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 273 | Sodium Citrate, Lithium Chloride, Sodium Azide, and beta-octylglucoside, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 273K |