5CLY
X-ray structure of TTR mutant - S52P at 1.23A 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 | 43.017, 85.929, 63.964 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.700 - 1.230 |
R-factor | 0.1585 |
Rwork | 0.157 |
R-free | 0.18570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4pvl |
RMSD bond length | 0.023 |
RMSD bond angle | 2.062 |
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] | 63.964 | 35.696 | 1.300 |
High resolution limit [Å] | 1.230 | 3.890 | 1.230 |
Rmerge | 0.040 | 0.725 | |
Rmeas | 0.049 | ||
Rpim | 0.024 | 0.024 | 0.417 |
Total number of observations | 255231 | 8452 | 35608 |
Number of reflections | 67662 | ||
<I/σ(I)> | 13.5 | 38.6 | 1.7 |
Completeness [%] | 97.5 | 99.1 | 94.1 |
Redundancy | 3.8 | 3.5 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 2.5M di-sodium malonate |