5VGX
Structure of the C. botulinum neurotoxin serotype A with Hg bound
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-02-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.99164 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 49.449, 66.677, 65.115 |
Unit cell angles | 90.00, 98.92, 90.00 |
Refinement procedure
Resolution | 27.537 - 2.150 |
R-factor | 0.1984 |
Rwork | 0.196 |
R-free | 0.24580 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3bok |
RMSD bond length | 0.003 |
RMSD bond angle | 0.514 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 27.539 | 2.227 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.151 | 0.314 |
Number of reflections | 22337 | 2145 |
<I/σ(I)> | 8.11 | 2.7 |
Completeness [%] | 98.0 | 95 |
Redundancy | 4.8 | 3.9 |
CC(1/2) | 0.980 | 0.909 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 290 | PEG8000 8%, Calcium Acetate 0.2 M, Sodium Cacodylate 0.1 M |