4CST
Crystal structure of FimH in complex with 3'-Chloro-4'-(alpha-D-mannopyranosyloxy)-biphenyl-4-carbonitrile
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 | 2013-02-28 |
| Detector | DECTRIS PILATUS 2M |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.840, 55.890, 61.000 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.477 - 1.100 |
| R-factor | 0.1144 |
| Rwork | 0.114 |
| R-free | 0.13000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1uwf |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.530 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 23.500 | 1.120 |
| High resolution limit [Å] | 1.100 | 1.100 |
| Rmerge | 0.050 | 0.310 |
| Number of reflections | 66470 | |
| <I/σ(I)> | 15.5 | 2.9 |
| Completeness [%] | 97.2 | 76.5 |
| Redundancy | 5.4 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 2.0 M AMMONIUM SULFATE, 0.1 M HEPES 7.5 |
