5CNH
X-ray structure of perdeuterated wild-type TTR at 1.42A resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-05-21 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.97242 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 42.640, 85.793, 64.158 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 64.158 - 1.420 |
| R-factor | 0.154 |
| Rwork | 0.152 |
| R-free | 0.19840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4pvl |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.777 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 64.158 | 38.184 | 1.500 |
| High resolution limit [Å] | 1.419 | 4.490 | 1.420 |
| Rmerge | 0.023 | 1.392 | |
| Rmeas | 0.049 | ||
| Rpim | 0.023 | 0.014 | 0.732 |
| Total number of observations | 193286 | 6318 | 27612 |
| Number of reflections | 45102 | ||
| <I/σ(I)> | 15.6 | 61.1 | 1 |
| Completeness [%] | 99.5 | 99.1 | 98.6 |
| Redundancy | 4.3 | 4 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 2.4M di-sodium malonate |
