4EN9
Crystal structure of HA70 (HA3) subcomponent of Clostridium botulinum type C progenitor toxin in complex with alpha 2-6-sialyllactosamine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE AR-NE3A |
Synchrotron site | Photon Factory |
Beamline | AR-NE3A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-06-17 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 1.0 |
Spacegroup name | P 63 |
Unit cell lengths | 175.977, 175.977, 80.636 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 33.260 - 2.640 |
R-factor | 0.196 |
Rwork | 0.193 |
R-free | 0.22000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2zs6 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.400 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.690 |
High resolution limit [Å] | 2.640 | 2.640 |
Rmerge | 0.075 | 0.372 |
Number of reflections | 42102 | |
<I/σ(I)> | 23.7 | 7.9 |
Completeness [%] | 99.7 | 100 |
Redundancy | 10.7 | 10.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 293 | 12%(v/v) 2-methyl-2,4-pentendiol, 20mM CaCl2, 100mM sodium acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K |