5L4X

Crystal structure of FimH lectin domain in complex with 4-Deoxy-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	2015-02-08
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.00003
Spacegroup name	P 21 21 21
Unit cell lengths	61.079, 68.380, 95.629
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.194 - 1.900
R-factor	0.1781
Rwork	0.177
R-free	0.20450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xo8
RMSD bond length	0.006
RMSD bond angle	1.092
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_1938)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.194	1.980
High resolution limit [Å]	1.900	1.900
Rmerge	0.062	0.720
Number of reflections	60681
<I/σ(I)>	8.8	2.3
Completeness [%]	99.5	99.9
Redundancy	6	6
CC(1/2)	0.997

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