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 |