2A97
Crystal structure of catalytic domain of Clostridium botulinum neurotoxin serotype F
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-05-31 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.100 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 173.400, 53.240, 113.870 |
| Unit cell angles | 90.00, 119.17, 90.00 |
Refinement procedure
| Resolution | 26.050 - 1.800 |
| R-factor | 0.2411 |
| Rwork | 0.241 |
| R-free | 0.26900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1f82 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.300 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.091 | 0.422 |
| Number of reflections | 69805 | |
| <I/σ(I)> | 7.3 | |
| Completeness [%] | 82.9 | 47.4 |
| Redundancy | 3 | 1.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 298 | cadmium chloride, Na-cacodylate, PEG 400, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
