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 |