1S0D
Crystal structure of botulinum neurotoxin type B at pH 5.5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X12C |
| Synchrotron site | NSLS |
| Beamline | X12C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | BRANDEIS - B1.2 |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 77.540, 123.030, 95.920 |
| Unit cell angles | 90.00, 113.45, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.200 |
| R-factor | 0.2234 |
| Rwork | 0.223 |
| R-free | 0.27300 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1epw |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.260 * |
| Data reduction software | MARMAD |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.067 | 0.397 |
| Total number of observations | 275095 * | |
| Number of reflections | 78587 | |
| <I/σ(I)> | 8.1 | |
| Completeness [%] | 94.3 | 74.8 |
| Redundancy | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion * | 6 * | 298 | Swaminathan, S., (2000) Acta Crystallogr., Sect.D, 56, 1024. * |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 8 (mg/ml) | |
| 2 | 1 | reservoir | MES | 100 (mM) | pH6.0 |
| 3 | 1 | reservoir | PEG6000 |
