4OW6
Crystal structure of Diphtheria Toxin at acidic pH
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-08-31 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.8729 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 47.440, 141.280, 176.020 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.135 - 2.800 |
R-factor | 0.2421 |
Rwork | 0.238 |
R-free | 0.32160 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.507 |
Refinement software | PHENIX ((phenix.refine: 1.8.4_1496)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.440 | 2.950 |
High resolution limit [Å] | 2.800 | 2.800 |
Rmerge | 0.192 | 0.683 |
Number of reflections | 30102 | |
<I/σ(I)> | 7.1 | 2.7 |
Completeness [%] | 94.7 | 98.2 |
Redundancy | 5.5 | 5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 0.2 M magnesium chloride, 0.1 M Tris-HCl pH 8.5, 25% w/v PEG 4000 |