6E5A
PPARg in complex with compound 4b
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-02-15 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9537 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 92.555, 61.163, 118.092 |
Unit cell angles | 90.00, 102.39, 90.00 |
Refinement procedure
Resolution | 45.530 - 2.400 |
R-factor | 0.2233 |
Rwork | 0.221 |
R-free | 0.26770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5u5l |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.1) |
Phasing software | PHASER (2.8.2) |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.530 | 2.490 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.080 | 1.367 |
Rmeas | 0.087 | 1.482 |
Rpim | 0.034 | 0.567 |
Number of reflections | 25380 | 2647 |
<I/σ(I)> | 11.6 | |
Completeness [%] | 99.7 | 99.8 |
Redundancy | 6.7 | 6.8 |
CC(1/2) | 0.999 | 0.777 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 289 | 1 M Na Citrate |