3FII
Crystal structure of Clostridium botulinum neurotoxin serotype F catalytic domain with an inhibitor (inh2)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-07-15 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.08 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 55.592, 70.353, 113.929 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.760 - 2.170 |
| R-factor | 0.246 |
| Rwork | 0.246 |
| R-free | 0.29000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2a8a |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.400 |
| 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] | 28.760 | 2.250 |
| High resolution limit [Å] | 2.170 | 2.170 |
| Rmerge | 0.090 | 0.500 |
| Number of reflections | 22547 | |
| <I/σ(I)> | 8.1 | |
| Completeness [%] | 92.5 | 76.7 |
| Redundancy | 9.2 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 298 | 0.1M Bis-tris, 25% PEG 3350, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
