5LSG
PPARgamma complex with the betulinic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM14 |
Synchrotron site | ESRF |
Beamline | BM14 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-03-30 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.9537 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 92.860, 60.850, 118.030 |
Unit cell angles | 90.00, 102.48, 90.00 |
Refinement procedure
Resolution | 45.683 - 2.000 |
R-factor | 0.2286 |
Rwork | 0.227 |
R-free | 0.26430 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3d6d |
RMSD bond length | 0.009 |
RMSD bond angle | 1.265 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | AMoRE |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.200 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.030 | 0.467 |
Number of reflections | 43045 | |
<I/σ(I)> | 29.25 | 3.74 |
Completeness [%] | 98.5 | 97.8 |
Redundancy | 5.28 | 5.32 |
CC(1/2) | 1.000 | 0.924 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 290 | reservoir: 0.8M NACITRATE, 0.15M TRIS, PH8.0. The crystals were soaked for one week in a storage solution (1.2 M Na Citrate, 0.15M Tris, pH 8.0) containing the ligand BA (0.5 mM). |