4XOB

Crystal structure of a FimH*DsF complex from E.coli K12 with bound 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	2013-06-14
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.99998
Spacegroup name	I 21 21 21
Unit cell lengths	94.469, 147.128, 250.796
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.131 - 3.003
R-factor	0.2275
Rwork	0.227
R-free	0.24540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mcy 1qun
RMSD bond length	0.004
RMSD bond angle	0.999
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1779))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.131	3.180
High resolution limit [Å]	3.003	3.003
Rmerge	0.425	2.073
Number of reflections	35265
<I/σ(I)>	14.3	1.5
Completeness [%]	99.8	97.4
Redundancy	6.6	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	30 % w/v PEG 5,000, 0.1 M MES monohydrate, 0.2 M Ammonium sulfate pH 6.5. 2.5fold excess ligand to protein