2HWR
Structural basis for the structure-activity relationships of Peroxisome Proliferator-Activated Receptor agonists
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSRRC BEAMLINE BL13B1 |
Synchrotron site | NSRRC |
Beamline | BL13B1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-05-31 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 56.758, 89.775, 58.773 |
Unit cell angles | 90.00, 90.32, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.340 |
R-factor | 0.233 |
Rwork | 0.233 |
R-free | 0.31600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ath |
RMSD bond length | 0.021 |
RMSD bond angle | 1.891 |
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] | 30.000 | 2.389 |
High resolution limit [Å] | 2.340 | 2.329 |
Number of reflections | 25155 | |
Completeness [%] | 99.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 291 | 28% PEG3350, 0.016M sodium citrate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |