4AE0
Crystal structure of diphtheria toxin mutant CRM197
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.3 |
Synchrotron site | ALS |
Beamline | 5.0.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-05-21 |
Detector | ADSC CCD |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 105.841, 91.388, 63.838 |
Unit cell angles | 90.00, 91.71, 90.00 |
Refinement procedure
Resolution | 41.335 - 1.996 |
R-factor | 0.2112 |
Rwork | 0.210 |
R-free | 0.24110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1sgk |
RMSD bond length | 0.007 |
RMSD bond angle | 0.961 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.080 | 0.620 |
Number of reflections | 39541 | |
<I/σ(I)> | 24 | 1.3 |
Completeness [%] | 97.0 | 87.5 |
Redundancy | 3.6 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 9 | 1.9 M AMMONIUM SULFATE, 100 MM BICINE [PH 9.0] |