3PBA
Crystal structure of PPARgamma ligand binding domain in complex with monosulfate tetrabromo-bisphenol A (MonoTBBPA)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 298 |
Detector technology | CCD |
Collection date | 2010-09-25 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9393 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 93.371, 61.564, 119.074 |
Unit cell angles | 90.00, 102.89, 90.00 |
Refinement procedure
Resolution | 40.928 - 2.300 |
R-factor | 0.1918 |
Rwork | 0.188 |
R-free | 0.25500 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.799 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.19) |
Phasing software | REFMAC |
Refinement software | PHENIX (1.6_289) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 116.248 | 58.026 | 2.420 |
High resolution limit [Å] | 2.300 | 7.270 | 2.300 |
Rmerge | 0.107 | 0.057 | 0.711 |
Total number of observations | 1293 | 11125 | |
Number of reflections | 27899 | ||
<I/σ(I)> | 9.4 | 11.2 | 0.9 |
Completeness [%] | 94.8 | 53.9 | 97.7 |
Redundancy | 2.6 | 2.4 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | tri-sodium citrate, Hepes, 1,2-propanediol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |