5F2F

Crystal structure of para-biphenyl-2-methyl-3', 5' di-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	2012-06-20
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54179
Spacegroup name	P 21 21 21
Unit cell lengths	49.030, 55.630, 60.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.783 - 1.665
R-factor	0.1443
Rwork	0.142
R-free	0.17680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mcy
RMSD bond length	0.010
RMSD bond angle	1.403
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.783	1.760
High resolution limit [Å]	1.665	1.665
Rmerge	0.079	0.593
Number of reflections	19538
<I/σ(I)>	14.1	1.9
Completeness [%]	97.0	79.5
Redundancy	6	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	291	0.2 M AmSO4, 20% PEG3350