5BQI
Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 93.15 |
| Detector technology | CCD |
| Collection date | 2015-02-16 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | .97931 |
| Spacegroup name | H 3 |
| Unit cell lengths | 76.335, 76.335, 123.561 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.430 - 1.880 |
| R-factor | 0.16537 |
| Rwork | 0.165 |
| R-free | 0.18079 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.044 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.430 | 1.980 |
| High resolution limit [Å] | 1.880 | 1.880 |
| Rmerge | 0.800 | |
| Number of reflections | 20694 | |
| <I/σ(I)> | 8.8 | 2 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 5.5 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294.15 | 100mM Tris HCl pH 8.5 + 33% PEG 2000 MME + 100mM Potassium Thiocyanate |
