4AUJ
FimH lectin domain co-crystal with a alpha-D-mannoside O-linked to para hydroxypropargyl phenyl
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 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 32.920, 42.290, 96.340 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.780 - 1.527 |
| R-factor | 0.1616 |
| Rwork | 0.160 |
| R-free | 0.18520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1uwf |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.245 |
| 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] | 48.170 | 1.600 |
| High resolution limit [Å] | 1.530 | 1.530 |
| Rmerge | 0.060 | 0.350 |
| Number of reflections | 21157 | |
| <I/σ(I)> | 22.9 | 4.3 |
| Completeness [%] | 99.8 | 98.8 |
| Redundancy | 8.1 | 7.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 70% 2 METHYL 2,4 PENTANE DIOL |
