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 |