7C6Q
Novel natural PPARalpha agonist with a unique binding mode
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-12-25 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97915 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.550, 61.500, 98.480 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.300 - 2.760 |
| R-factor | 0.194 |
| Rwork | 0.191 |
| R-free | 0.26090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2p54 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.416 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.300 | 2.910 |
| High resolution limit [Å] | 2.760 | 2.760 |
| Rmerge | 0.116 | 0.424 |
| Rmeas | 0.125 | 0.456 |
| Rpim | 0.046 | 0.165 |
| Number of reflections | 8198 | 1180 |
| <I/σ(I)> | 13.4 | 5.8 |
| Completeness [%] | 99.9 | |
| Redundancy | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 0.2 M Ammonium formate, 20% w/v Polyethylene glycol 3,350 |
