5L4U

Crystal structure of FimH lectin domain in complex with 2-Fluoro-Heptylmannoside

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-04-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.00001
Spacegroup name	P 21 21 21
Unit cell lengths	63.550, 68.300, 96.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.650 - 2.100
R-factor	0.2055
Rwork	0.204
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xo8
RMSD bond length	0.009
RMSD bond angle	1.110
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.10.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.650	2.330
High resolution limit [Å]	2.100	2.100
Rmerge	0.075	0.614
Number of reflections	24925
<I/σ(I)>	8.9	2.2
Completeness [%]	99.4	99
Redundancy	6.4	6.4
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		285	0.2 M (NH4)2SO4, 0.1 M Hepes pH 7 and 25-30% PEG3350