4KTX
Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A C134S mutant with covalent inhibitor that modifies Cys-165 causing disorder in 167-174 stretch
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-06-13 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 65.410, 65.410, 200.970 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.800 - 2.590 |
R-factor | 0.207 |
Rwork | 0.202 |
R-free | 0.29800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4elc |
RMSD bond length | 0.010 |
RMSD bond angle | 1.458 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | REFMAC |
Refinement software | PHENIX ((phenix.refine: 1.8_1069)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.740 |
High resolution limit [Å] | 2.590 | 2.590 |
Rmerge | 0.446 | 2.479 |
Number of reflections | 14292 | |
<I/σ(I)> | 9.03 | 1.34 |
Completeness [%] | 99.2 | 95.5 |
Redundancy | 12.76 | 12.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6 | 293 | Protein - preformed complex LCA_C134S-KG13 at 10 mg/mL, Reservoir - 4% PEG 4000, 0.1 M imidazole malate, Cryoprotectant 40% CryoProtX CM3, 18% MPEG 2K, 0.1 M PCTP (Na propionate, Na cacodylate, Bis-Tris-propane) (50% pH 4 / 50% pH 9.5), VAPOR DIFFUSION, SITTING DROP, temperature 293K |