3AJ6
HA1 (HA33) mutant F179I 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 BL-5A |
| Synchrotron site | Photon Factory |
| Beamline | BL-5A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-12-14 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 137.856, 62.139, 82.336 |
| Unit cell angles | 90.00, 104.47, 90.00 |
Refinement procedure
| Resolution | 27.480 - 1.480 |
| R-factor | 0.16763 |
| Rwork | 0.166 |
| R-free | 0.19232 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ah2 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.220 |
| 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 | 1.530 |
| High resolution limit [Å] | 1.480 | 1.480 |
| Rmerge | 0.040 | 0.270 |
| Number of reflections | 112188 | |
| <I/σ(I)> | 32.4 | 4.1 |
| Completeness [%] | 99.8 | 98.8 |
| Redundancy | 3.6 | 2.9 |
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 |
