3DS9
A potent peptidomimetic inhibitor of botulinum neurotoxin serotype A has a very different conformation than SNAP-25 substrate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-1 |
| Synchrotron site | SSRL |
| Beamline | BL9-1 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.799, 189.205, 42.303 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.007 - 1.758 |
| R-factor | 0.2148 |
| Rwork | 0.213 |
| R-free | 0.24800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.919 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 43.007 |
| High resolution limit [Å] | 1.758 |
| Number of reflections | 36042 |
| Redundancy | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 293 | 0.1X PEG MME 2000, 5 mM NiCl2, and 100 mM HEPES pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
