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 |