3MCY

Crystal structure of FimH lectin domain bound to biphenyl mannoside meta-methyl ester.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-02-19
Detector	NOIR-1
Wavelength(s)	1.0
Spacegroup name	P 41 3 2
Unit cell lengths	198.820, 198.820, 198.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.950 - 2.900
R-factor	0.22039
Rwork	0.219
R-free	0.24516
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uwf
RMSD bond length	0.014
RMSD bond angle	1.303
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.6.0041)

Data quality characteristics

	Overall
Low resolution limit [Å]	70.300
High resolution limit [Å]	2.900
Rmerge	0.038
Number of reflections	30391
<I/σ(I)>	15.8
Completeness [%]	100.0
Redundancy	35.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	Co-crystallized FimH/mannoside 8a in 20% ethanol, 100mM imidazole pH 8.0, 200mM MgCl2. Crystals diffract only after incubation in stabilizing solution containing 15% ethanol, 100mM imidazole pH 8.0, 200mM MgCl2, 10% PEG200, 5% glycerol and 1mM compound 8a, VAPOR DIFFUSION, HANGING DROP, temperature 293K