3BOK
Structure of the C. botulinum neurotoxin serotype A apo-enzyme
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X12B |
| Synchrotron site | NSLS |
| Beamline | X12B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-07-12 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 49.468, 66.427, 65.123 |
| Unit cell angles | 90.00, 99.48, 90.00 |
Refinement procedure
| Resolution | 24.441 - 1.250 |
| R-factor | 0.132 |
| Rwork | 0.130 |
| R-free | 0.16700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB ID 2IMC |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.132 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.290 |
| High resolution limit [Å] | 1.250 | 1.250 |
| Rmerge | 0.065 | 0.273 |
| Number of reflections | 109623 | |
| <I/σ(I)> | 15.7 | 3.1 |
| Completeness [%] | 94.8 | 67.4 |
| Redundancy | 3.5 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 298 | 20% PEG 3350, 0.1M AMMONIUM TARTRATE, pH 6.9, vapor diffusion, hanging drop, temperature 298K |
