3ZL2
A thiazolyl-mannoside bound to FimH, orthorhombic space group
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 | 2012-02-29 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 69.460, 95.050, 28.490 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.621 - 1.251 |
| R-factor | 0.1694 |
| Rwork | 0.168 |
| R-free | 0.18780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4auu |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.562 |
| 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] | 32.620 | 1.330 |
| High resolution limit [Å] | 1.250 | 1.250 |
| Rmerge | 0.050 | 0.520 |
| Number of reflections | 52365 | |
| <I/σ(I)> | 16.08 | 2.39 |
| Completeness [%] | 98.5 | 93.8 |
| Redundancy | 4 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 20 MM NA/K PHOSPHATE, 0.1 M BIS TRIS PROPANE PH 6.5, 20 % (W/V) PEG 3350 |
