5TPC
Binding domain of BoNT/A complexed with ganglioside
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-11-26 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.92526 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 73.972, 114.302, 106.495 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 62.100 - 2.000 |
| R-factor | 0.2045 |
| Rwork | 0.203 |
| R-free | 0.23800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2vu9 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.356 |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 63.000 | 40.420 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
| Rmerge | 0.121 | 0.031 | 0.565 |
| Rpim | 0.078 | 0.020 | 0.356 |
| Total number of observations | 105978 | 1147 | 7786 |
| Number of reflections | 30186 | ||
| <I/σ(I)> | 10 | 27.7 | 2.6 |
| Completeness [%] | 98.3 | 93.1 | 99 |
| Redundancy | 3.5 | 3.2 | 3.5 |
| CC(1/2) | 0.986 | 0.998 | 0.742 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 20% PEG6000, 0.2 M MgCl2, 0.1 M Hepes pH 7.0 |
