5L21
Crystal structure of BoNT/A receptor binding domain in complex with VHH C2
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 | 2012-03-12 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 50.100, 103.720, 64.700 |
| Unit cell angles | 90.00, 93.77, 90.00 |
Refinement procedure
| Resolution | 35.990 - 1.680 |
| R-factor | 0.1931 |
| Rwork | 0.193 |
| R-free | 0.20500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3fuo |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.961 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.990 | 1.710 |
| High resolution limit [Å] | 1.680 | 1.680 |
| Rmerge | 0.041 | 0.414 |
| Number of reflections | 74608 | |
| <I/σ(I)> | 12.8 | 2.3 |
| Completeness [%] | 99.5 | 99.7 |
| Redundancy | 2.9 | 2.9 |
| CC(1/2) | 0.998 | 0.843 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 18% polyethylene glycol 6,000; 100 mM Sodium Acetate, pH 5.0 |
