5U5L
X-ray Crystal Structure of the PPARgamma Ligand Binding Domain in Complex with Rivoglitazone
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-08-07 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9537 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 93.394, 62.097, 118.470 |
Unit cell angles | 90.00, 102.22, 90.00 |
Refinement procedure
Resolution | 45.639 - 2.550 |
R-factor | 0.1909 |
Rwork | 0.188 |
R-free | 0.23810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4r06 |
RMSD bond length | 0.002 |
RMSD bond angle | 0.477 |
Data reduction software | XDS |
Data scaling software | Aimless (0.3.11) |
Phasing software | PHASER (2.6.1) |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.900 | 45.900 | 2.660 |
High resolution limit [Å] | 2.550 | 8.820 | 2.550 |
Rmerge | 0.087 | 0.018 | 0.857 |
Rmeas | 0.098 | ||
Rpim | 0.043 | ||
Total number of observations | 109787 | ||
Number of reflections | 21961 | ||
<I/σ(I)> | 11.8 | ||
Completeness [%] | 99.8 | 98.4 | 98.4 |
Redundancy | 5 | 4.4 | 5 |
CC(1/2) | 0.999 | 1.000 | 0.769 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 289 | 1M Na Citrate |