5CGB

Crystal structure of FimH in complex with heptyl alpha-D-septanoside

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	2015-03-17
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	63.580, 68.550, 95.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.890 - 1.600
R-factor	0.161
Rwork	0.160
R-free	0.17920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lov
RMSD bond length	0.006
RMSD bond angle	1.166
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (dev_1938)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.890	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.076	0.760
Number of reflections	55686
<I/σ(I)>	19.7	1.6
Completeness [%]	99.5	98.8
Redundancy	8.1	8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	1.5 M NH4SO4, 0.1 M BisTris pH 5.5