5MK7
Crystal structure of the receptor-binding domain of botulinum neurotoxin A1 (crystal form 2)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-06-25 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.97949 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 61.363, 53.927, 62.687 |
| Unit cell angles | 90.00, 106.05, 90.00 |
Refinement procedure
| Resolution | 60.242 - 1.800 |
| R-factor | 0.1894 |
| Rwork | 0.188 |
| R-free | 0.22310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2vua |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.683 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.500 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Number of reflections | 36131 | |
| <I/σ(I)> | 14.4 | 3.7 |
| Completeness [%] | 98.6 | 89.1 |
| Redundancy | 20.4 | 11.7 |
| CC(1/2) | 0.962 | 0.954 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4 | 289.15 | 0.1 M MIB, 25% w/v PEG 1500 |
