5JW1
Crystal structure of Celecoxib bound to S121P murine COX-2 mutant
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 | PIXEL |
Collection date | 2014-11-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 120.362, 132.198, 180.392 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.822 |
R-factor | 0.1913 |
Rwork | 0.189 |
R-free | 0.22630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hs5 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.773 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 30.000 |
High resolution limit [Å] | 2.820 |
Number of reflections | 34837 |
<I/σ(I)> | 11.8 |
Completeness [%] | 97.8 |
Redundancy | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 296 | 23-34% PAA 5100, 100mM HEPES, 20mM MgCl2 |