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) |