4BUQ
Crystal structure of wild type FimH lectin domain in complex with heptyl alpha-D-mannopyrannoside
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-04-19 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.305, 68.070, 95.607 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.139 - 2.199 |
| R-factor | 0.2047 |
| Rwork | 0.202 |
| R-free | 0.25590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4auu |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.098 |
| Data reduction software | XDS |
| Data scaling software | SCALES |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.000 | 2.330 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.120 | 0.530 |
| Number of reflections | 20238 | |
| <I/σ(I)> | 12.33 | 3.77 |
| Completeness [%] | 98.0 | 90.8 |
| Redundancy | 7.24 | 6.55 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.8 | 5% PGA-LM, 0.1M TRIS-HCL PH 7.8, 30% V/V PEG 550 MME, 10 MM HEPTYL ALPHA-D-MANNOSE |
