5CY0
Total Chemical Synthesis, Covalent Structure Verification, and X-ray Structure of Bioactive Ts3 Toxin by Racemic Protein Crystallography
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-02-21 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P -1 |
| Unit cell lengths | 19.322, 30.406, 52.468 |
| Unit cell angles | 101.17, 91.26, 98.61 |
Refinement procedure
| Resolution | 18.200 - 1.930 |
| R-factor | 0.2587 |
| Rwork | 0.256 |
| R-free | 0.30430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2asc |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.936 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 18.200 | 1.980 |
| High resolution limit [Å] | 1.930 | 1.930 |
| Rmerge | 0.242 | 0.635 |
| Number of reflections | 9391 | |
| <I/σ(I)> | 4.4 | 1.5 |
| Completeness [%] | 92.0 | 92.6 |
| Redundancy | 3.3 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 292 | BIS-TRIS, Polyethylene glycol monomethyl ether 2,000 |
