5BQM
Crystal structure of SXN101959, a Clostridium botulinum neurotoxin type D derivative and targeted secretion inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-11-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 88.201, 143.916, 172.762 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 110.000 - 3.100 |
| R-factor | 0.25194 |
| Rwork | 0.250 |
| R-free | 0.29532 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2fpq |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.968 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0107) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 110.000 | 3.250 |
| High resolution limit [Å] | 3.100 | 3.100 |
| Rmerge | 0.127 | 1.020 |
| Number of reflections | 35774 | |
| <I/σ(I)> | 6 | 1 |
| Completeness [%] | 89.0 | 81.2 |
| Redundancy | 3.4 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 289.1 | 0.1 M sodium actetate pH 5.5, 0.8 M sodium formate, 10 % w /v polyethylene glycol 8000, 10 % w /v polyethylene glycol 1000 |
