1PXX
CRYSTAL STRUCTURE OF DICLOFENAC BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC QUANTUM 210 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 181.145, 135.090, 124.165 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.900 |
Rwork | 0.254 |
R-free | 0.30200 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.008 * |
RMSD bond angle | 1.500 * |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | X-PLOR |
Refinement software | X-PLOR (98.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 3.000 |
High resolution limit [Å] | 2.900 | 2.900 |
Rmerge | 0.161 * | |
Total number of observations | 362090 * | |
Number of reflections | 67852 | |
<I/σ(I)> | 4.7 | 3.7 |
Completeness [%] | 99.9 | 100 |
Redundancy | 5.3 | 5.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 291 | Gierse, J.K., (1995) Biochem. J., 305, 479. * |