2G0H
Structure-based drug design of a novel family of PPAR partial agonists: virtual screening, x-ray crystallography and in vitro/in vivo biological activities
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL12B2 |
| Synchrotron site | SPring-8 |
| Beamline | BL12B2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-05-26 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.301, 88.897, 58.451 |
| Unit cell angles | 90.00, 90.80, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.300 |
| R-factor | 0.238 |
| Rwork | 0.238 |
| R-free | 0.29300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ath |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.796 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.359 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Number of reflections | 24250 | |
| Completeness [%] | 99.8 | 100 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 291 | 20% PEG3350, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
