8RVH
Structure of the binding domain of BoNT/A mutant Y1117V/H1253K in complex with the GD1a ganglioside receptor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-05-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.918 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 77.637, 43.582, 133.211 |
| Unit cell angles | 90.00, 95.71, 90.00 |
Refinement procedure
| Resolution | 69.840 - 1.800 |
| R-factor | 0.16854 |
| Rwork | 0.167 |
| R-free | 0.20668 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.590 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 66.270 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.078 | 0.242 |
| Rmeas | 0.108 | |
| Rpim | 0.074 | 0.216 |
| Number of reflections | 39384 | 1576 |
| <I/σ(I)> | 7.9 | 3.8 |
| Completeness [%] | 94.8 | 64.9 |
| Redundancy | 3.4 | |
| CC(1/2) | 0.987 | 0.371 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M MMT 9.0 25 % w/v PEG 1500 (PACT D6) |
