5Y1J
Crystal structure of human FXR in complex with a functional drug ligand
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 293.15 |
Detector technology | PIXEL |
Collection date | 2016-12-25 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.987 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 34.668, 162.046, 115.619 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.000 |
R-factor | 0.1958 |
Rwork | 0.194 |
R-free | 0.23780 |
Structure solution method | SAD |
RMSD bond length | 0.025 |
RMSD bond angle | 3.248 |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 10.000 | 2.030 |
High resolution limit [Å] | 2.000 | 5.430 | 2.000 |
Rmerge | 0.097 | 0.068 | 0.413 |
Rmeas | 0.101 | 0.072 | 0.429 |
Rpim | 0.028 | 0.021 | 0.116 |
Number of reflections | 22538 | ||
<I/σ(I)> | 7.1 | ||
Completeness [%] | 100.0 | 100 | 100 |
Redundancy | 13.2 | 12 | 13.7 |
CC(1/2) | 0.993 | 0.965 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 0.1M MgSO4, 25% w/v polyethylene glycol 8000 |