3C8B
Crystal structure of the catalytic domain of botulinum neurotoxin serotype A with inhibitory peptide RRGI
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 | 2007-10-22 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 50.619, 66.393, 64.951 |
| Unit cell angles | 90.00, 98.47, 90.00 |
Refinement procedure
| Resolution | 33.200 - 1.470 |
| R-factor | 0.204 |
| Rwork | 0.204 |
| R-free | 0.21600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bwi |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.200 |
| 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] | 50.000 | 1.510 |
| High resolution limit [Å] | 1.470 | 1.470 |
| Rmerge | 0.066 | 0.194 |
| Number of reflections | 63031 | |
| <I/σ(I)> | 20 | 3 |
| Completeness [%] | 87.0 | 52.2 |
| Redundancy | 15.1 | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.9 | 293 | 17% PEG 3350, 0.25M AMMONIUM SULFATE, 0.1M BIS-TRIS, pH 6.90, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
