4XO8
Crystal structure of the FimH lectin domain from E.coli K12 in complex with heptyl alpha-D-mannopyrannoside
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-08-15 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 62.970, 68.390, 95.940 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.644 - 1.698 |
| R-factor | 0.1719 |
| Rwork | 0.171 |
| R-free | 0.19540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mcy |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.018 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: dev_1435)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.644 | 1.760 |
| High resolution limit [Å] | 1.698 | 1.698 |
| Rmerge | 0.121 | 1.242 |
| Number of reflections | 45016 | |
| <I/σ(I)> | 14.3 | 1.7 |
| Completeness [%] | 96.7 | 79.3 |
| Redundancy | 11.5 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 1.5 M (NH4)2SO4, 0.2 M Na Acetate pH 5.5 |
