1E1H
Crystal Structure of recombinant Botulinum Neurotoxin Type A Light Chain, self-inhibiting Zn endopeptidase.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 125 |
Detector technology | CCD |
Collection date | 2000-01-15 |
Detector | ADSC CCD |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.064, 94.263, 100.156 |
Unit cell angles | 90.00, 103.52, 90.00 |
Refinement procedure
Resolution | 19.340 - 1.800 |
Rwork | 0.196 |
R-free | 0.23700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | LC COORDINATES OF PDB ENTRY 3BTA |
RMSD bond length | 0.020 |
RMSD bond angle | 1.850 * |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | EPMR |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.340 | 1.900 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.042 * | 0.383 * |
Number of reflections | 93168 | 6918 * |
<I/σ(I)> | 7.9 | 1.7 |
Completeness [%] | 95.2 | 95.2 |
Redundancy | 3.3 * | 1.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 * | 22 * | HANGING DROP VAPOUR DIFFUSION, DROP: 4UL 5MG/ML PROTEIN & 2UL WELL. PROTEIN: 0.05M TRIS PH 8.0,10% GLYCEROL, 0.1% TRITON X-100,1.0MM 2-ME,4% XYLITOL. WELL: 0.2M (NH4)2SO4,0.1M NAOAC PH 4.6, 25% PEG4000. |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 5 (mg/ml) | |
2 | 1 | drop | triton X-100 | 0.1 (%) | |
3 | 1 | drop | Tris | 25 (mM) | pH8.0 |
4 | 1 | drop | glycerol | 10 (%(v/v)) | |
5 | 1 | drop | MPD | 1 (mM) | |
6 | 1 | reservoir | ammonium sulfate | 0.2 (M) | |
7 | 1 | reservoir | sodium acetate | 0.1 (M) | pH4.6 |
8 | 1 | reservoir | PEG4000 | 25 (%(w/v)) | |
9 | 1 | reservoir | xylitol | 3 (%) |