2IMA
Clostridium botulinum Neurotoxin Serotype A Light Chain Inhibited by 2,4-dichlorocinnamic hydroxamate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X12B |
Synchrotron site | NSLS |
Beamline | X12B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-02-20 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 73.445, 67.257, 98.194 |
Unit cell angles | 90.00, 106.53, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.940 |
R-factor | 0.19102 |
Rwork | 0.189 |
R-free | 0.23695 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.014 |
RMSD bond angle | 1.456 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.010 |
High resolution limit [Å] | 1.940 | 1.940 |
Rmerge | 0.074 | 0.578 |
Number of reflections | 63852 | |
<I/σ(I)> | 10.5 | 2.1 |
Completeness [%] | 93.7 | 96.3 |
Redundancy | 2.5 | 2.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 10-15% PEG 2000 MMe, 0.3M (NH4)2HPO4, 0.05M TRIS, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K |