3HC5
FXR with SRC1 and GSK826
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2004-04-13 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0 |
Spacegroup name | F 2 3 |
Unit cell lengths | 159.893, 159.893, 159.893 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.600 |
Rwork | 0.220 |
R-free | 0.26900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dct |
RMSD bond length | 0.007 |
RMSD bond angle | 1.192 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | CNS |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.640 |
High resolution limit [Å] | 2.550 | 5.490 | 2.550 |
Rmerge | 0.070 | 0.028 | 0.525 |
Number of reflections | 11211 | ||
<I/σ(I)> | 29.89 | ||
Completeness [%] | 100.0 | 99.9 | 99.8 |
Redundancy | 7.4 | 7.1 | 6.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 0.2M Li2SO4, 0.1M Bis-Tris, 25% PEG3350, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |