7AYN

Crystal structure of the lectin domain of the FimH variant Arg98Ala, in complex with Methyl 3-chloro-4-D-mannopyranosyloxy-3-biphenylcarboxylate

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	2017-10-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00004
Spacegroup name	P 1 21 1
Unit cell lengths	54.652, 32.926, 177.442
Unit cell angles	90.00, 96.56, 90.00

Refinement procedure

Resolution	50.298 - 1.420
R-factor	0.1593
Rwork	0.159
R-free	0.18400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x50
RMSD bond length	0.011
RMSD bond angle	1.135
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.12rc1_2801)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.298	1.470
High resolution limit [Å]	1.420	1.420
Rpim	0.061	1.606
Number of reflections	118005	11668
<I/σ(I)>	7.5	1.1
Completeness [%]	98.5	99.5
Redundancy	6.7	6.7
CC(1/2)	0.997	0.401

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	6% Tacsimate pH 6.0, 12% PEG3350