3C8A
Crystal structure of the catalytic domain of botulinum neurotoxin serotype A with inhibitory peptide RRGL
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 | 50.723, 66.368, 64.836 |
| Unit cell angles | 90.00, 98.31, 90.00 |
Refinement procedure
| Resolution | 32.330 - 1.520 |
| R-factor | 0.192 |
| Rwork | 0.192 |
| R-free | 0.20700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| 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 | 1.560 |
| High resolution limit [Å] | 1.520 | 1.520 |
| Rmerge | 0.066 | 0.171 |
| Number of reflections | 60312 | |
| <I/σ(I)> | 21.5 | 3.2 |
| Completeness [%] | 91.6 | 60 |
| Redundancy | 12.9 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.9 | 293 | 18% PEG 3350, 0.3M AMMONIUM SULFATE, 0.1M BIS-TRIS, pH 6.9, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
