3ZL1
A thiazolyl-mannoside bound to FimH, monoclinic 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 |
| Collection date | 2012-02-29 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 29.880, 68.890, 95.050 |
| Unit cell angles | 90.00, 96.94, 90.00 |
Refinement procedure
| Resolution | 47.177 - 1.551 |
| R-factor | 0.2316 |
| Rwork | 0.230 |
| R-free | 0.26240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4auu |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.395 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | BUSTER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.200 | 1.650 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.120 | 0.750 |
| Number of reflections | 183542 | |
| <I/σ(I)> | 0 | 2.09 |
| Completeness [%] | 99.2 | 97.5 |
| Redundancy | 6.4 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 0.1 M NACL, 0.1 M TRIS PH 7.5, 11 % (W/V) PEG 4000 |
