4EJ5
Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A wild-type
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-09-29 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.933 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 49.950, 66.370, 64.720 |
| Unit cell angles | 90.00, 98.24, 90.00 |
Refinement procedure
| Resolution | 42.166 - 1.870 |
| R-factor | 0.1634 |
| Rwork | 0.161 |
| R-free | 0.20840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ilp |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.041 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.170 | 1.980 |
| High resolution limit [Å] | 1.870 | 1.870 |
| Rmerge | 0.060 | 0.317 |
| Number of reflections | 34616 | |
| <I/σ(I)> | 22.27 | 4.83 |
| Completeness [%] | 99.7 | 99.4 |
| Redundancy | 4.19 | 4.17 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 8.3% monomethyl polyethylene glycol 2000, 0.17 M lithium sulfate, 6.25% 4,2 methyl pentane diol, 0.1 M imidazole malate, pH 6.0, cryoprotectant: 18% MPEG2K, 22% MPD, 10% DMSO, .050 M bicine, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K |
