4AV0
Structure of the FimH lectin domain in the trigonal space group, in complex with a methoxy phenyl propynyl alpha-D-mannoside at 2.1 A resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-11-23 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 91.140, 91.140, 80.170 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.793 - 2.099 |
| R-factor | 0.1767 |
| Rwork | 0.174 |
| R-free | 0.23070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2vco |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.541 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.790 | 2.200 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.160 | 0.890 |
| Number of reflections | 22734 | |
| <I/σ(I)> | 9.55 | 2 |
| Completeness [%] | 90.8 | 79.7 |
| Redundancy | 5.5 | 5.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.6 | 1 M LI2SO4, 100 MM TRIS PH 8.6, 10 MM NICL2, 0.2 M NON-DETERGENT SULFOBETAINE 201 |
