8QFT
X-ray structure of non-toxic non-hemagglutinin (NTNH) protein from botulinum neurotoxin serotype X
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 | 2019-01-27 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 174.106, 174.106, 138.023 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 73.740 - 3.300 |
Rwork | 0.276 |
R-free | 0.33260 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 1.044 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0405) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 87.050 | 3.450 |
High resolution limit [Å] | 3.300 | 3.300 |
Rmerge | 0.202 | 2.772 |
Rmeas | 0.208 | 2.859 |
Rpim | 0.047 | 0.699 |
Total number of observations | 709704 | 72911 |
Number of reflections | 36727 | 4424 |
<I/σ(I)> | 7 | 0.6 |
Completeness [%] | 100.0 | |
Redundancy | 19.3 | 16.5 |
CC(1/2) | 0.999 | 0.924 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 294 | 15 mg/ml NTNH/X in 20 mM MES pH 5.5, 150 mM NaCl, 0.5 mM TCEP mixed in 2:1 volume ratio with 90 mM MES/imidazole pH 6.5, 9% (w/v) PEG 4,000, 18% (v/v) glycerol, and 3% (w/v) dextran sulfate sodium salt |