7Z5T
Crystal Structure of botulinum neurotoxin A2 cell binding domain
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-07-30 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 39.918, 100.786, 116.151 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 76.123 - 1.630 |
Rwork | 0.203 |
R-free | 0.23670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5moy |
RMSD bond length | 0.011 |
RMSD bond angle | 1.602 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 116.150 | 1.660 |
High resolution limit [Å] | 1.630 | 1.630 |
Rmerge | 0.159 | 5.530 |
Rpim | 0.031 | 1.087 |
Number of reflections | 59567 | 2930 |
<I/σ(I)> | 11.6 | |
Completeness [%] | 100.0 | 99.9 |
Redundancy | 26.3 | 26.3 |
CC(1/2) | 0.999 | 0.299 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 289.15 | 0.1m Sodium acetate, 4.55% PEG 400, 4.55% PEG 500 MME, 4.55% PEG 600, 4.55% PEG 1000, 4.55% PEG 2000, 4.55% PEG 3350, 4.55% PEG 4000, 4.55% PEG 5000, 4.55% PEG 6000, 4.55% PEG 8000, 4.55% PEG 10000 |