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 |