6YHW

Co-crystals in the P212121 space group, of a beta-cyclodextrin spacered by triazole heptyl from alpha-D-mannose, with FimH lectin at 2.00 A resolution.

Replaces:  5AB1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	63.282, 68.072, 95.777
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.348 - 1.962
R-factor	0.2151
Rwork	0.212
R-free	0.26370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uwf
RMSD bond length	0.006
RMSD bond angle	0.861
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.348	2.161
High resolution limit [Å]	1.962	1.962
Rmerge	0.120	0.667
Number of reflections	29988	7379
<I/σ(I)>	7.6	1.8
Completeness [%]	98.9	98.4
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	FimH (10 mg/mL) with beta-cyclodextrin triazole heptyl a-d-mannose (2 mM). Crystals were equilibrated against a well containing sodium citrate tribasic dihydrate buffer (pH 6.5, 1.6M). Prior to data collection, crystals were cryoprotected with use of reservoir solution containing glycerol (20%) and flash-cooled in liquid nitrogen.