5F3F

Crystal structure of para-biphenyl-2-methyl-3'-methyl amide mannoside bound to FimH lectin domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-06-05
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54179
Spacegroup name	P 21 21 21
Unit cell lengths	48.970, 55.660, 60.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.490 - 1.760
R-factor	0.137
Rwork	0.135
R-free	0.17200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4auu
RMSD bond length	0.009
RMSD bond angle	1.410
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.490	1.860
High resolution limit [Å]	1.760	1.760
Rmerge	0.048	0.152
Number of reflections	17060
<I/σ(I)>	24.7	9.9
Completeness [%]	99.7	98.1
Redundancy	6.6	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	291	0.2 M AmSO4, 20% PEG 3350