4X5R
Crystal structure of FimH in complex with a squaryl-phenyl alpha-D-mannopyranoside derivative
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 | 2012-12-13 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.97934 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 53.290, 96.930, 97.860 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.042 - 1.650 |
| R-factor | 0.1664 |
| Rwork | 0.164 |
| R-free | 0.20420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1uwf |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.318 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: dev_1779)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.150 | 1.709 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.130 | 0.971 |
| Number of reflections | 57603 | |
| <I/σ(I)> | 12 | 2.1 |
| Completeness [%] | 93.3 | 99.46 |
| Redundancy | 6.4 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 1.5 M Ammonium sulfate, 0.1 M HEPES pH 7.0 |
