5I82
First Crystal Structure of E.coli Based Recombinant Diphtheria Toxin Mutant CRM197
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-04-13 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 1 |
Unit cell lengths | 69.214, 69.167, 127.882 |
Unit cell angles | 90.09, 90.01, 82.02 |
Refinement procedure
Resolution | 29.080 - 2.350 |
R-factor | 0.20958 |
Rwork | 0.207 |
R-free | 0.25026 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ae1 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.174 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.390 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.051 | 0.424 |
Number of reflections | 98137 | |
<I/σ(I)> | 18.2 | 2.3 |
Completeness [%] | 98.4 | 97.7 |
Redundancy | 2.6 | 2.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 292 | Protein: 22.9 mg/ml, 0.15M Sodium chloride,0.01M Tris-HCL (pH 8.3); Screen: Classics II (G2), 0.2M Lithium sulfate, 0.1M Bis-Tris (pH 5.5), 25% (w/v) PEG 3350 |