8AGK
Botulinum neurotoxin subtype A6 cell binding domain in complex with GD1a ganglioside
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-10-16 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.307, 83.636, 58.313 |
| Unit cell angles | 90.00, 98.66, 90.00 |
Refinement procedure
| Resolution | 57.650 - 1.500 |
| Rwork | 0.203 |
| R-free | 0.23650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6two |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.574 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.650 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rpim | 0.050 | 2.241 |
| Number of reflections | 67218 | 3357 |
| <I/σ(I)> | 7.2 | 0.3 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 13.6 | 13.6 |
| CC(1/2) | 0.998 | 0.991 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 289.15 | 0.2 M NaCl, 0.1 M HEPES pH 7.0, 20% w/v PEG 6000 |
