3D3X
Crystal structure of botulinum neurotoxin serotype E catalytic domain in complex with SNAP-25 substrate 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 | 2007-03-30 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.008 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 89.410, 144.738, 83.303 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.480 - 2.250 |
| R-factor | 0.235 |
| Rwork | 0.235 |
| R-free | 0.28800 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1t3a |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.400 |
| 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 | 2.330 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.060 | 0.220 |
| Number of reflections | 49220 | |
| <I/σ(I)> | 11.1 | 3 |
| Completeness [%] | 94.5 | 67.2 |
| Redundancy | 13.1 | 8.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 298 | Lithium sulfate, Ammonium sulfate, Na-Citrate, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
