8G0G
Crystal structure of diphtheria toxin H223Q/H257Q double mutant (pH 4.5)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-06-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 |
Unit cell lengths | 69.360, 69.399, 69.670 |
Unit cell angles | 64.51, 76.51, 81.19 |
Refinement procedure
Resolution | 37.000 - 2.100 |
R-factor | 0.1921 |
Rwork | 0.190 |
R-free | 0.23910 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 0.906 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.570 | 2.150 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.068 | 0.650 |
Rmeas | 0.081 | 0.776 |
Rpim | 0.043 | 0.418 |
Total number of observations | 217428 | 15203 |
Number of reflections | 63799 | 4499 |
<I/σ(I)> | 9.7 | 1.9 |
Completeness [%] | 96.1 | |
Redundancy | 3.4 | 3.4 |
CC(1/2) | 0.997 | 0.703 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 291 | 20% (w/v) PEG 4000, 100 mM sodium citrate |