9G7P
Crystal structure of Shewanella putrefaciens PE-like toxin, Spx
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-07-30 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 31 |
| Unit cell lengths | 121.196, 121.196, 125.216 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 104.830 - 1.861 |
| Rwork | 0.185 |
| R-free | 0.22040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.283 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 104.830 | 1.820 |
| High resolution limit [Å] | 1.790 | 1.790 |
| Rmerge | 0.280 | 3.695 |
| Rmeas | 0.287 | 3.784 |
| Rpim | 0.062 | 0.811 |
| Number of reflections | 193517 | 9625 |
| <I/σ(I)> | 7.5 | 0.4 |
| Completeness [%] | 100.0 | 99.7 |
| Redundancy | 21.5 | 21.2 |
| CC(1/2) | 0.997 | 0.339 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 294.15 | 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH 7.0, 20 % w/v PEG 6000 (condition C10 of the PACT premier Screen, Molecular Dimensions) |
