1G9A
CRYSTAL STRUCTURE OF CLOSTRIDIUM BOTULINUM NEUROTOXIN B COMPLEXED WITH AN INHIBITOR (EXPERIMENT 3)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X25 |
| Synchrotron site | NSLS |
| Beamline | X25 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2000-09-26 |
| Detector | BRANDEIS - B4 |
| Wavelength(s) | 0.93 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 75.920, 123.240, 95.900 |
| Unit cell angles | 90.00, 113.72, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.100 |
| Rwork | 0.213 |
| R-free | 0.24800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1epw |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.380 |
| 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 | 2.060 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.063 | 0.420 |
| Number of reflections | 95973 | |
| Completeness [%] | 84.5 | 16.1 |
| Redundancy | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | PEG 6000, MES, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 291.0K |
