3BOK
Structure of the C. botulinum neurotoxin serotype A apo-enzyme
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X12B |
Synchrotron site | NSLS |
Beamline | X12B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-07-12 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 49.468, 66.427, 65.123 |
Unit cell angles | 90.00, 99.48, 90.00 |
Refinement procedure
Resolution | 24.441 - 1.250 |
R-factor | 0.132 |
Rwork | 0.130 |
R-free | 0.16700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PDB ID 2IMC |
RMSD bond length | 0.012 |
RMSD bond angle | 1.132 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.290 |
High resolution limit [Å] | 1.250 | 1.250 |
Rmerge | 0.065 | 0.273 |
Number of reflections | 109623 | |
<I/σ(I)> | 15.7 | 3.1 |
Completeness [%] | 94.8 | 67.4 |
Redundancy | 3.5 | 2.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 298 | 20% PEG 3350, 0.1M AMMONIUM TARTRATE, pH 6.9, vapor diffusion, hanging drop, temperature 298K |