8RVI
Structure of the binding domain of BoNT/A mutant H1253K in complex with the GM1a ganglioside receptor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-01-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.968 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 73.437, 114.512, 106.409 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 61.820 - 1.600 |
| R-factor | 0.1728 |
| Rwork | 0.172 |
| R-free | 0.19653 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.560 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 61.820 | 1.640 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.055 | 1.327 |
| Rmeas | 0.064 | 1.541 |
| Rpim | 0.032 | 0.772 |
| Number of reflections | 59267 | 2877 |
| <I/σ(I)> | 15.6 | |
| Completeness [%] | 99.9 | 99.6 |
| Redundancy | 7.1 | 7.2 |
| CC(1/2) | 0.999 | 0.783 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M PCTP pH 5.0, 25 % w/v PEG 1500 (PACT C2) |
