3QIX
Crystal Structure of BoNT/A LC with Zinc bound
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 12.3.1 |
| Synchrotron site | ALS |
| Beamline | 12.3.1 |
| Temperature [K] | 193 |
| Detector technology | CCD |
| Collection date | 2009-04-01 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.808, 193.747, 56.003 |
| Unit cell angles | 90.00, 96.12, 90.00 |
Refinement procedure
| Resolution | 48.437 - 2.413 |
| R-factor | 0.1873 |
| Rwork | 0.185 |
| R-free | 0.22790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dda |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.401 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.490 |
| High resolution limit [Å] | 2.400 | 5.170 | 2.400 |
| Rmerge | 0.093 | 0.036 | 0.478 |
| Number of reflections | 31317 | ||
| <I/σ(I)> | 8.9 | ||
| Completeness [%] | 100.0 | 99.9 | 99.9 |
| Redundancy | 3.8 | 3.8 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 15% PEG6000, 5% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
