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Supporting information:

Aromatic Thioglycoside Inhibitors Against the Virulence Factor LecA fromPseudomonas aeruginosa

Jacques Rodrigue,† Géraldine Ganne,§ Bertrand Blanchard,§ Catherine Saucier,† DenisGiguère,† Tze Chieh Shiao,† Annabelle Varrot ,§ Anne Imberty,*,§ and René Roy*,†

† PharmaQAM - Department of Chemistry, Université du Québec à Montréal, P.O. Box 8888,Succ. Centre-ville, Montréal, Québec, Canada H3C 3P8.§Centre de Recherche sur les Macromolécules Végétales (CERMAV-CNRS affiliated withUnversité de Grenoble et ICMG),, BP 53, 38041, Grenoble cedex 09, France.

Table of content

X-Ray data of compound 11……………………………………………………………...…S2

HPLC-MS data for compound 11.......................................................................................S3-S5

1H-, 13C-, and 19F-NMR for compounds...........................................................................S6-S39

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Table . Data collection and refinement statistics. Numbers between parentheses refer tothe outer shell.

LecA-11

Beamline

(wavelength, Å)

BM14/0.976

Spacegroup P3221

Cell dimensions a,b,c

(Å)

α, β, γ (deg.)

54.33 54.33 3

90.50 90.0 90.0 120.0

Resolution (Å) 40.00-2.15 (2.27-2.15)

Measured/ Unique

reflections

132611/37963

Average multiplicity 3.5 (3.5)

Rmerge 0.045 (0.386)

Completeness (%) 99.5 (99.9)

Mean I / σI 14.4 (2.3)

Wilson B 40.0

Rcryst/ Rfree 21.4/25.9

Rmsd bonds, Å 0.014

Rmsd angles,° 1.66

Rmsd chiral, Å3 0.102

Protein atoms /perchain

Bfac Å2

907/901/901/901

40.4/44.4/50.2/44.3

Water molecules

Bfac, Å2

235

43.7

Ligand atoms

Bfac, Å2

22/22/22/22

42.4/55.7/63.5/48.3

Calcium atoms

Bfac, Å2

1/1/1/1

39.0/51.0/64.6/47.5

PDB code 4A6S

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