4EL4
Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A C134S/C165S double mutant
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-07-01 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9395 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 49.300, 66.300, 64.900 |
| Unit cell angles | 90.00, 99.10, 90.00 |
Refinement procedure
| Resolution | 46.080 - 1.200 |
| R-factor | 0.16887 |
| Rwork | 0.167 |
| R-free | 0.20224 |
| Structure solution method | RIGID BODY |
| Starting model (for MR) | 4ej5 |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.643 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC (5.5.0109) |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.080 | 1.270 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.072 | 0.805 |
| Number of reflections | 128420 | |
| <I/σ(I)> | 11.11 | 1.99 |
| Completeness [%] | 98.7 | 96.5 |
| Redundancy | 3.97 | 3.86 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | reservoir: 29% MPEG2K, 0.04 M Li2SO4, 0.1 M imidazole-HCl pH 6.0, cryoprotectant: 18% MPEG2K, 22% MPD, 10% DMSO, 0.050 M bicine, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K |
