6A5W
FXR-LBD with HNC143 and SRC1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-12-13 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9778 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 79.380, 98.770, 119.270 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 76.070 - 2.880 |
| R-factor | 0.2139 |
| Rwork | 0.211 |
| R-free | 0.26240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dct |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.592 |
| Data scaling software | Aimless (0.5.23) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 98.770 | 98.770 | 3.040 |
| High resolution limit [Å] | 2.880 | 9.110 | 2.880 |
| Rmerge | 0.198 | 0.096 | 1.187 |
| Rmeas | 0.217 | 0.108 | 1.294 |
| Rpim | 0.086 | 0.047 | 0.507 |
| Total number of observations | 134970 | 4334 | 19963 |
| Number of reflections | 21858 | 789 | 3140 |
| <I/σ(I)> | 6.9 | 16.1 | 1.6 |
| Completeness [%] | 99.9 | 99.9 | 100 |
| Redundancy | 6.2 | 5.5 | 6.4 |
| CC(1/2) | 0.934 | 0.905 | 0.668 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5.6 | 293 | 0.1 M Sodium citrate tribasic dihydrate , 2% v/v Tacsimate pH 5.0, 16% w/v Polyethylene glycol 3,350 |
