3V0C
4.3 angstrom crystal structure of an inactive BoNT/A (E224Q/R363A/Y366F)
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 | CCD |
Collection date | 2009-05-28 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.97945 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 167.521, 167.521, 158.733 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 45.114 - 4.300 |
R-factor | 0.3235 |
Rwork | 0.322 |
R-free | 0.34920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3bta |
RMSD bond length | 0.027 |
RMSD bond angle | 1.380 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.7.2_869)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 4.400 |
High resolution limit [Å] | 4.300 | 4.300 |
Rmerge | 0.707 | |
Number of reflections | 17863 | |
<I/σ(I)> | 2.6 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 7.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 293 | 20% PEG3350, 200mM MgSO4,100mM Hepes, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K |