3V0A
2.7 angstrom crystal structure of BoNT/Ai in complex with NTNHA
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-03-12 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97918 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 156.080, 156.080, 324.603 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.357 - 2.703 |
R-factor | 0.1783 |
Rwork | 0.176 |
R-free | 0.22390 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.017 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.7.2_869)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.800 | 2.850 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.127 | 0.768 |
Number of reflections | 109570 | |
<I/σ(I)> | 2.7 | |
Completeness [%] | 99.9 | 99.8 |
Redundancy | 6.2 | 6.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 293 | 12% PEG MME2000, 16% pentaerythritol propoxylate(5/4 PO/OH), 0.1 M ammonium sulfate and 50mM MES, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K |