3C89
Crystal structure of the catalytic domain of botulinum neurotoxin serotype A with inhibitory peptide RRGM
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) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 50.741, 66.366, 64.956 |
| Unit cell angles | 90.00, 98.43, 90.00 |
Refinement procedure
| Resolution | 37.010 - 1.580 |
| R-factor | 0.196 |
| Rwork | 0.196 |
| R-free | 0.20800 |
| 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 | 1.630 |
| High resolution limit [Å] | 1.580 | 1.580 |
| Rmerge | 0.056 | 0.224 |
| Number of reflections | 50590 | |
| <I/σ(I)> | 21.3 | 3 |
| Completeness [%] | 86.2 | 48 |
| Redundancy | 6.7 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.4 | 293 | 15% PEG 3350, 0.3M AMMONIUM SULFATE, 0.1M BIS-TRIS, pH 6.40, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
