3MQE
Structure of SC-75416 bound at the COX-2 active site
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 |
| Collection date | 2000-08-15 |
| Detector | MAR CCD 165 mm |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 183.701, 140.378, 129.737 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.800 |
| R-factor | 0.24126 |
| Rwork | 0.236 |
| R-free | 0.29028 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.270 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.900 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Number of reflections | 82436 | |
| <I/σ(I)> | 9.4 | 1.43 |
| Completeness [%] | 99.1 | 99 |
| Redundancy | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 291 | VAPOR DIFFUSION, HANGING DROP, temperature 291K |
