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 |