3DDB
Crystal structure of the catalytic domain of Botulinum neurotoxin serotype a with a substrate analog peptide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-03-28 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 50.871, 66.581, 65.062 |
| Unit cell angles | 90.00, 98.34, 90.00 |
Refinement procedure
| Resolution | 32.420 - 1.600 |
| R-factor | 0.2 |
| Rwork | 0.200 |
| R-free | 0.21800 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3bwi |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.200 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.650 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.059 | 0.147 |
| Number of reflections | 53272 | |
| <I/σ(I)> | 23 | 2.5 |
| Completeness [%] | 95.4 | 76.3 |
| Redundancy | 12.1 | 7.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 20% PEG8000, 0.2M Ammoium Sulfate, 0.1M Sodium Cacodylate, 5% Ethylene Glycol, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
