6RO0
CRYSTAL STRUCTURE OF GENETICALLY DETOXIFIED PERTUSSIS TOXIN GDPT.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-04-26 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.966 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 94.464, 160.798, 194.829 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.620 - 2.130 |
| R-factor | 0.241 |
| Rwork | 0.240 |
| R-free | 0.26000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1prt |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.930 |
| Data reduction software | XDS (20171111) |
| Data scaling software | autoPROC (1.1.7) |
| Phasing software | MOLREP (11.6.03) |
| Refinement software | autoBUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.960 | 2.200 |
| High resolution limit [Å] | 2.130 | 2.130 |
| Rmerge | 0.065 | 1.950 |
| Number of reflections | 165565 | 16119 |
| <I/σ(I)> | 11.5 | |
| Completeness [%] | 99.8 | |
| Redundancy | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 7 | 278 | Spontaneous crystallization in plastic bottles |
