1I1E
CRYSTAL STRUCTURE OF CLOSTRIDIUM BOTULINUM NEUROTOXIN B COMPLEXED WITH DOXORUBICIN
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 |
| Collection date | 2000-09-09 |
| Detector | BRANDEIS - B4 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 76.270, 122.930, 95.420 |
| Unit cell angles | 90.00, 112.95, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.500 |
| R-factor | 0.217 * |
| Rwork | 0.217 |
| R-free | 0.27600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1epw |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.230 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.590 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.067 * | 0.319 * |
| Total number of observations | 197506 * | |
| Number of reflections | 52722 * | |
| <I/σ(I)> | 14.3 | |
| Completeness [%] | 99.1 | 95.2 |
| Redundancy | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion * | 6 | 291 | 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 | PEG6000 | ||
| 3 | 1 | reservoir | MES | 100 (mM) | pH6.0 |
