5BQH
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 | 2014-10-14 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | .97931 |
| Spacegroup name | H 3 |
| Unit cell lengths | 76.464, 76.464, 123.770 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 1.601 |
| R-factor | 0.14598 |
| Rwork | 0.145 |
| R-free | 0.16538 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.953 |
| 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] | 30.000 | 1.690 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.450 | |
| Number of reflections | 33609 | |
| <I/σ(I)> | 9.1 | 3.1 |
| Completeness [%] | 99.6 | 100 |
| Redundancy | 5.6 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294.15 | 100mM Tris HCl pH 9.2 + 32% PEG 1K |
