5JCR

Crystal structure of the FimH lectin domain from E.coli K12 in complex with methyl alpha-D-mannopyrannoside in spacegroup P212121

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	2015-06-12
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.00004
Spacegroup name	P 21 21 21
Unit cell lengths	62.980, 68.950, 95.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.923 - 1.701
R-factor	0.2104
Rwork	0.209
R-free	0.22980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x50
RMSD bond length	0.004
RMSD bond angle	1.093
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.923	1.800
High resolution limit [Å]	1.701	1.701
Rmerge	0.101	0.505
Number of reflections	45971
<I/σ(I)>	12.3	2.1
Completeness [%]	98.9	97.8
Redundancy	6.5	6.4
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M Ammoniumsulfat, 30% PEG3350, 0.1 M Hepes 7.0, frozen by addition of 20 % EG