3FIE
Crystal structure of Clostridium botulinum neurotoxin serotype F catalytic domain with an inhibitor (inh1)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X12C |
| Synchrotron site | NSLS |
| Beamline | X12C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-06-11 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.08 |
| Spacegroup name | P 1 |
| Unit cell lengths | 55.637, 61.389, 70.027 |
| Unit cell angles | 94.24, 89.92, 113.27 |
Refinement procedure
| Resolution | 40.650 - 2.100 |
| R-factor | 0.2281 |
| Rwork | 0.228 |
| R-free | 0.27900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2a8a |
| RMSD bond length | 0.007 |
| 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] | 40.650 | 2.180 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.060 | 0.190 |
| Number of reflections | 48376 | |
| <I/σ(I)> | 14.4 | |
| Completeness [%] | 96.5 | 87.2 |
| Redundancy | 3.7 | 3.2 |
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 |
