4ELC
Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A C134 mutant with MTSEA modified Cys-165
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-10-30 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.93950 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 65.290, 65.290, 200.910 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.950 - 1.800 |
R-factor | 0.172 |
Rwork | 0.169 |
R-free | 0.22300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4el4 |
RMSD bond length | 0.024 |
RMSD bond angle | 2.007 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.950 | 1.900 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.092 | 0.575 |
Number of reflections | 41382 | |
<I/σ(I)> | 17.37 | 5.1 |
Completeness [%] | 99.8 | 99.9 |
Redundancy | 7.68 | 5.97 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |