4CA4
Crystal structure of FimH lectin domain with the Tyr48Ala mutation, in complex with heptyl alpha-D-mannopyrannoside
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 | PIXEL |
| Collection date | 2012-06-03 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 89.850, 89.850, 91.870 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.900 - 2.840 |
| R-factor | 0.1882 |
| Rwork | 0.185 |
| R-free | 0.24420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4auu |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.451 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.000 | 3.200 |
| High resolution limit [Å] | 3.010 | 3.010 |
| Rmerge | 0.220 | 0.810 |
| Number of reflections | 65358 | |
| <I/σ(I)> | 8.58 | 3.02 |
| Completeness [%] | 97.7 | 99.1 |
| Redundancy | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 5% W/V PGA-LM 100 MM NA CACODYLATE PH 6.5 200 MM MGCL2 10 MM HM |
