5TTO
X-ray crystal structure of PPARgamma in complex with SR1643
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-11-22 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 93.110, 62.240, 118.880 |
Unit cell angles | 90.00, 102.20, 90.00 |
Refinement procedure
Resolution | 45.504 - 2.246 |
R-factor | 0.2065 |
Rwork | 0.204 |
R-free | 0.25550 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3fur |
RMSD bond length | 0.004 |
RMSD bond angle | 0.662 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.5.25) |
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] | 58.100 | 58.100 | 2.320 |
High resolution limit [Å] | 2.246 | 8.980 | 2.250 |
Rmerge | 0.053 | 0.068 | 0.205 |
Number of reflections | 31321 | ||
<I/σ(I)> | 15.3 | ||
Completeness [%] | 98.0 | 26.9 | 99.7 |
Redundancy | 4.7 | 3.2 | 4.6 |
CC(1/2) | 0.998 | 0.986 | 0.973 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 289 | 2M ammonium sulfate |