6G2R

Crystal structure of FimH in complex with a tetraflourinated biphenyl alpha D-mannoside

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	2016-09-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.872870
Spacegroup name	P 21 21 21
Unit cell lengths	54.115, 60.800, 105.938
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.969 - 2.100
R-factor	0.1967
Rwork	0.195
R-free	0.22150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x50
RMSD bond length	0.004
RMSD bond angle	0.842
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]	52.969	2.180
High resolution limit [Å]	2.100	2.100
Rmeas	0.152	1.900
Number of reflections	20986	2067
<I/σ(I)>	12.3	1.9
Completeness [%]	99.9	99.7
Redundancy	8.3	6.6
CC(1/2)	0.994	0.479

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M NaAcetate pH 5.0, 1.5 M NH4sulfate