9UG5
Crystal structure of HA3 from Clostridium botulinum type B with alpha2,3-sialyllactose
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL44XU |
| Synchrotron site | SPring-8 |
| Beamline | BL44XU |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-07-09 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | 0.8 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 81.974, 144.091, 158.032 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.320 - 3.000 |
| R-factor | 0.2277 |
| Rwork | 0.224 |
| R-free | 0.30258 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.362 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0430) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 3.110 |
| High resolution limit [Å] | 3.000 | 6.460 | 3.000 |
| Rmerge | 0.105 | 0.046 | 0.501 |
| Total number of observations | 125357 | ||
| Number of reflections | 34819 | 3907 | 3339 |
| <I/σ(I)> | 7.1 | 3.1 | |
| Completeness [%] | 90.4 | 95.2 | 88.2 |
| Redundancy | 3.6 | 3.7 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 295 | 14% PEG 3350 and 0.1 M BisTris HCl pH 7.0 |
