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Based on Hg LIII-edge extended X-ray absorption fine structure (EXAFS) spectroscopic information, combined with competitive ligand exchange (CLE) experiments, we determined Hg(II) structures and thermodynamic constants for Hg(II) complexes formed with thiol functional groups in bacterial cell membranes of two extensively studied Hg(II) methylating bacteria: Geobacter sulfurreducens PCA and Desulfovibrio desulfuricans ND132. The Hg EXAFS data suggest that 5% of the total number of membranethiol functionalities (Mem-RStot = 380 \u00b1 50 \u03bcmol g\u20131 C) are situated closely enough to be involved in a 2-coordinated Hg(Mem-RS)2 structure in Geobacter. The remaining 95% of Mem-RSH is involved in mixed-ligation Hg(II)-complexes, combining either with low molecular mass (LMM) thiols like Cys, Hg(Cys)(Mem-RS), or with neighboring O\/N membrane functionalities, Hg(Mem-RSRO). We report log K values for the formation of the structures Hg(Mem-RS)2, Hg(Cys)(Mem-RS), and Hg(Mem-RSRO) to be 39.1 \u00b1 0.2, 38.1 \u00b1 0.1, and 25.6 \u00b1 0.1, respectively, for Geobacter and 39.2 \u00b1 0.2, 38.2 \u00b1 0.1, and 25.7 \u00b1 0.1, respectively, for ND132. Combined with results obtained from previous studies using the same methodology to determine chemical speciation of Hg(II) in the presence of natural organic matter (NOM; Suwannee River DOM) and 15 LMM thiols, an internally consistent thermodynamic data set is created, which we recommend to be used in studies of Hg transformation processes in bacterium\u2013NOM\u2013LMM thiol systems.<\/jats:p>","DOI":"10.1021\/acs.est.0c01751","type":"journal-article","created":{"date-parts":[[2020,6,3]],"date-time":"2020-06-03T15:58:10Z","timestamp":1591199890000},"page":"8094-8103","source":"Crossref","is-referenced-by-count":22,"title":["Toward\nan Internally Consistent Model for Hg(II) Chemical\nSpeciation Calculations in Bacterium\u2013Natural Organic Matter\u2013Low\nMolecular Mass Thiol Systems"],"prefix":"10.1021","volume":"54","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8610-0525","authenticated-orcid":true,"given":"Yu","family":"Song","sequence":"first","affiliation":[{"name":"Swedish University of Agricultural Science , , ,","place":["Umea\u030a, Sweden, SE-901 83"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gbotemi A.","family":"Adediran","sequence":"additional","affiliation":[{"name":"Umea\u030a University , , ,","place":["Umea\u030a, Sweden, SE-901 87"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tao","family":"Jiang","sequence":"additional","affiliation":[{"name":"Swedish University of Agricultural Science , , ,","place":["Umea\u030a, Sweden, SE-901 83"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shusaku","family":"Hayama","sequence":"additional","affiliation":[{"name":"Diamond Light Source , , ,","place":["Didcot, Oxfordshire, United Kingdom, OX11 0DE"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9570-8738","authenticated-orcid":true,"given":"Erik","family":"Bjo\u0308rn","sequence":"additional","affiliation":[{"name":"Umea\u030a University , , ,","place":["Umea\u030a, Sweden, SE-901 87"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6939-8799","authenticated-orcid":true,"given":"Ulf","family":"Skyllberg","sequence":"additional","affiliation":[{"name":"Swedish University of Agricultural Science , , ,","place":["Umea\u030a, Sweden, SE-901 83"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2020,6,3]]},"reference":[{"key":"2026090313012553000_cit1","doi-asserted-by":"publisher","first-page":"2441","DOI":"10.1021\/es304370g","article-title":"Mechanisms\nRegulating Mercury Bioavailability for Methylating Microorganisms\nin the Aquatic Environment: A Critical Review","volume":"47","author":"Hsu-Kim","year":"2013","journal-title":"Environ. 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