3NTB
Structure of 6-methylthio naproxen analog bound to mCOX-2.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-08-12 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 181.197, 134.225, 121.990 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.480 - 2.270 |
| R-factor | 0.23462 |
| Rwork | 0.231 |
| R-free | 0.26554 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.923 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.480 | 2.350 |
| High resolution limit [Å] | 2.270 | 2.270 |
| Number of reflections | 136496 | |
| <I/σ(I)> | 12.1 | 2 |
| Completeness [%] | 97.8 | 91.9 |
| Redundancy | 4.9 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 291.15 | MMP550, MgCl2, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 291.15K |
