1ZKW
Crystal structure of Arg347Ala mutant of botulinum neurotoxin E catalytic domain
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X12C |
Synchrotron site | NSLS |
Beamline | X12C |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2004-04-01 |
Detector | BRANDEIS - B4 |
Wavelength(s) | 1.1 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 88.581, 144.458, 82.706 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.350 - 2.170 |
Rwork | 0.238 |
R-free | 0.28000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1t3a |
RMSD bond length | 0.007 |
RMSD bond angle | 1.300 |
Data scaling software | HKL-2000 |
Phasing software | AMoRE |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.000 |
High resolution limit [Å] | 1.930 | 1.930 |
Rmerge | 0.090 | 0.500 |
Number of reflections | 72275 | |
<I/σ(I)> | 6.4 | |
Completeness [%] | 82.4 | 59.9 |
Redundancy | 5 | 1.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 298 | Ammonium sulfate, Lithium sulfate, Sodium citrate, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 298K |