6F0P
Botulinum neurotoxin A4 Hc domain
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-04-04 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 21 3 |
Unit cell lengths | 115.888, 115.888, 115.888 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 81.950 - 1.340 |
R-factor | 0.14425 |
Rwork | 0.144 |
R-free | 0.15829 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2vua |
RMSD bond length | 0.010 |
RMSD bond angle | 1.490 |
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] | 81.950 | 1.360 |
High resolution limit [Å] | 1.340 | 1.340 |
Rmerge | 0.091 | 2.306 |
Rpim | 0.020 | 0.740 |
Number of reflections | 116165 | 5700 |
<I/σ(I)> | 17.5 | 1.1 |
Completeness [%] | 100.0 | 100 |
Redundancy | 21.7 | 10.5 |
CC(1/2) | 0.999 | 0.421 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289 | 10 mM Spermine tetrahydrochloride, 10 mM Spermidine trihydrochloride, 10 mM 1,4-Diaminobutane dihydrochloride, 10 mM D-L-Ornithine monohydrochloride, 0.1 M MOPSO/bis-tris pH 6.5, 15%(w/v) PEG 3K, 20%(v/v) 1,2,4-butanetriol, 1%(w/v) NDSB 256 |