8BXY

FimH in complex with alpha1,6 core-fucosylated oligomannose-3, crystallized in the trigonal space group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	P 31 2 1
Unit cell lengths	91.056, 91.056, 79.578
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.076 - 1.450
Rwork	0.153
R-free	0.20540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.809
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.076	1.556
High resolution limit [Å]	1.450	1.450
Rmerge	0.075	1.837
Rmeas	0.077	1.949
Rpim	0.017	0.639
Number of reflections	56199	2811
<I/σ(I)>	19.325	1.6
Completeness [%]	95.2	21.9
Redundancy	20.11	16.95
CC(1/2)	1.000	0.615

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	291	1.1 M Lithium sulphate; 0.1 M Tris-HCl pH 9.0; 10 mM nickel chloride