4XO8

Crystal structure of the FimH lectin domain from E.coli K12 in complex with heptyl alpha-D-mannopyrannoside

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-08-15
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	62.970, 68.390, 95.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.644 - 1.698
R-factor	0.1719
Rwork	0.171
R-free	0.19540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mcy
RMSD bond length	0.004
RMSD bond angle	1.018
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1435))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.644	1.760
High resolution limit [Å]	1.698	1.698
Rmerge	0.121	1.242
Number of reflections	45016
<I/σ(I)>	14.3	1.7
Completeness [%]	96.7	79.3
Redundancy	11.5	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	1.5 M (NH4)2SO4, 0.2 M Na Acetate pH 5.5