3QW6
Crystal structure of the protease domain of Botulinum Neurotoxin Serotype A with a peptide inhibitor RYGC
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 | 2009-08-20 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.066, 66.376, 64.805 |
| Unit cell angles | 90.00, 98.38, 90.00 |
Refinement procedure
| Resolution | 35.990 - 1.600 |
| R-factor | 0.205 |
| Rwork | 0.205 |
| R-free | 0.22200 |
| Structure solution method | DIFFERENCE FOURIER |
| 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 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.650 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.057 | 0.432 |
| Number of reflections | 55851 | |
| <I/σ(I)> | 15 | 2 |
| Completeness [%] | 98.6 | 91.4 |
| Redundancy | 5 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.9 | 293 | 22% PEG3350, 0.3 M ammonium sulfate, pH 6.9, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
