3AJ5
HA1 (HA33) subcomponent of botulinum type C progenitor toxin complexed with N-acetylgalactosamine, bound at site II
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NW12A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-03-09 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 138.424, 62.187, 82.436 |
| Unit cell angles | 90.00, 104.63, 90.00 |
Refinement procedure
| Resolution | 31.000 - 1.800 |
| R-factor | 0.1668 |
| Rwork | 0.165 |
| R-free | 0.20209 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ah2 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.204 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0099) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.071 | 0.400 |
| Number of reflections | 62088 | |
| <I/σ(I)> | 18.3 | 2.8 |
| Completeness [%] | 98.6 | 97.5 |
| Redundancy | 3.8 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 12% ethanol, 1.7M sodium chloride, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
