5MUC

Crystal structure of the FimH lectin domain in complex with 1,5-Anhydromannitol

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	62.382, 68.564, 95.687
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.843 - 2.600
R-factor	0.2361
Rwork	0.235
R-free	0.26020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cjq
RMSD bond length	0.003
RMSD bond angle	0.705
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.10pre_2131: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.843	2.700
High resolution limit [Å]	2.600	2.600
Rmerge	0.020	0.790
Number of reflections	12481	1322
<I/σ(I)>	6	2
Completeness [%]	95.0	96.2
Redundancy	4.8	4.8
CC(1/2)	0.990	0.707

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	1.6 M Ammoniumsulfat, 0.1 M Hepes 7.5, 1% PEG3350