3V0B
3.9 angstrom crystal structure of BoNT/Ai in complex with NTNHA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-01-26 |
| Detector | MARMOSAIC 325 mm CCD |
| Spacegroup name | P 62 2 2 |
| Unit cell lengths | 282.232, 282.232, 374.818 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.470 - 3.900 |
| R-factor | 0.253 |
| Rwork | 0.252 |
| R-free | 0.28000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.978 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.7.2_869)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 4.000 |
| High resolution limit [Å] | 3.900 | 3.900 |
| Rmerge | 0.673 | |
| Number of reflections | 73988 | |
| <I/σ(I)> | 2.6 | |
| Completeness [%] | 92.2 | 93.2 |
| Redundancy | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.8 | 293 | 1.5M sodium malonate, 100mM MgSO4, 0.5% w/v n-dodecyl-N,N-dimethylamine-N-oxide, pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K |
