3C6S
Crystal structure of Fab F22-4 in complex with a Shigella flexneri 2a O-Ag pentadecasaccharide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2006-06-17 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.933 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 66.860, 137.150, 109.380 |
| Unit cell angles | 90.00, 94.97, 90.00 |
Refinement procedure
| Resolution | 44.790 - 1.800 |
| R-factor | 0.1923 |
| Rwork | 0.191 |
| R-free | 0.25109 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3c5s |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.626 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0003) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.740 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.112 | 0.668 |
| Number of reflections | 179612 | |
| <I/σ(I)> | 5 | 1 |
| Completeness [%] | 99.2 | 97.5 |
| Redundancy | 3.8 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.6 | 290 | 25% PEG 5000 MME, 0.2M Li2SO4, 0.1M Tris, pH 8.6, VAPOR DIFFUSION, HANGING DROP, temperature 290K |
