6T9C
Crystal structure of the complex between PPARgamma LBD and the ligand NV1346 (3a)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID30B |
Synchrotron site | ESRF |
Beamline | ID30B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-12-12 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.973 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 93.780, 60.980, 119.000 |
Unit cell angles | 90.00, 103.50, 90.00 |
Refinement procedure
Resolution | 50.690 - 1.950 |
R-factor | 0.2317 |
Rwork | 0.230 |
R-free | 0.26160 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6qj5 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.278 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.860 | 2.020 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.044 | 0.588 |
Rmeas | 0.062 | 0.831 |
Rpim | 0.044 | 0.588 |
Number of reflections | 46141 | 4612 |
<I/σ(I)> | 5.4 | 0.9 |
Completeness [%] | 96.4 | 97.2 |
Redundancy | 1.9 | 1.9 |
CC(1/2) | 0.994 | 0.377 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.8 M Sodium Citrate, 0.15 M Tris |