6G2S

Crystal structure of FimH in complex with a pentaflourinated 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)	1.87287
Spacegroup name	P 32
Unit cell lengths	86.010, 86.010, 203.140
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.005 - 2.200
R-factor	0.1979
Rwork	0.197
R-free	0.22220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x50
RMSD bond length	0.003
RMSD bond angle	0.712
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]	43.005	2.300
High resolution limit [Å]	2.200	2.200
Rmeas	0.120	1.149
Number of reflections	85263	10512
<I/σ(I)>	14.1	1.5
Completeness [%]	99.6	98.7
Redundancy	6.3	5.4
CC(1/2)	0.997	0.434

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M BisTrisPropane, propionic acid, cacodylate (PCPT buffer) pH 8.0, 0.1 M (NH4)2SO4 and 25 % PEG1500