4I85
Crystal structure of transthyretin in complex with CHF5074 at neutral pH
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-04-26 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.9334 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 42.260, 84.860, 63.950 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.940 - 1.670 |
| R-factor | 0.18613 |
| Rwork | 0.184 |
| R-free | 0.22978 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1f41 |
| RMSD bond length | 0.026 |
| RMSD bond angle | 2.176 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.940 | 1.760 |
| High resolution limit [Å] | 1.670 | 1.670 |
| Rmerge | 0.089 | 0.386 |
| Number of reflections | 27434 | |
| <I/σ(I)> | 15.1 | 4.3 |
| Completeness [%] | 99.8 | 98.8 |
| Redundancy | 6.7 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 2 M ammonium sulfate, 0.1 M KCl, 0.05 M sodium phosphate, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
