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Materials Data on CsGd(CO3)2 by Materials Project

CsGd(CO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.49 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.63 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.54 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Gd3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one Gd3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Gd3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Gd3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Gd3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Gd3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Gd3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two Gd3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Gd3+, and one C4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on CsGd(PO3)4 by Materials Project

CsGd(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.42 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.48 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Gd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Gd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Gd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Gd3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Gd3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Gd3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Gd3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on CsGd(MoO4)2 by Materials Project

CsGd(MoO4)2 crystallizes in the orthorhombic Pccm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.15 Å) and four longer (3.38 Å) Cs–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.54 Å) Gd–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Gd3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗

Materials Data on CsGd by Materials Project

CsGd is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cs is bonded to six equivalent Cs and six equivalent Gd atoms to form CsCs6Gd6 cuboctahedra that share corners with eighteen equivalent CsCs6Gd6 cuboctahedra, edges with six equivalent CsCs6Gd6 cuboctahedra, edges with twelve equivalent GdCs6Gd6 cuboctahedra, faces with eight equivalent CsCs6Gd6 cuboctahedra, and faces with twelve equivalent GdCs6Gd6 cuboctahedra. All Cs–Cs bond lengths are 3.95 Å. All Cs–Gd bond lengths are 4.39 Å. Gd is bonded to six equivalent Cs and six equivalent Gd atoms to form GdCs6Gd6 cuboctahedra that share corners with eighteen equivalent GdCs6Gd6 cuboctahedra, edges with six equivalent GdCs6Gd6 cuboctahedra, edges with twelve equivalent CsCs6Gd6 cuboctahedra, faces with eight equivalent GdCs6Gd6 cuboctahedra, and faces with twelve equivalent CsCs6Gd6 cuboctahedra. All Gd–Gd bond lengths are 3.95 Å.

36 MATERIALS SCIENCE↗

Materials Data on CsGd(WO4)2 by Materials Project

CsGd(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.51 Å. Gd3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.88 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of W–O bond distances ranging from 1.84–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two equivalent Gd3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Gd3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Gd3+, and one W6+ atom.

36 MATERIALS SCIENCE↗

Materials Data on CsGd(MoO4)2 by Materials Project

CsGd(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.44 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.75 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Gd3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Gd3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Gd3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗

Potentiating antibiotic efficacy via perturbation of non-essential gene expression

Proliferation of multidrug-resistant (MDR) bacteria poses a threat to human health, requiring new strategies. Here we propose using fitness neutral gene expression perturbations to potentiate antibiotics. We systematically explored 270 gene knockout-antibiotic combinations in Escherichia coli, identifying 90 synergistic interactions. Identified gene targets were subsequently tested for antibiotic synergy on the transcriptomic level via multiplexed CRISPR-dCas9 and showed successful sensitization of E. coli without a separate fitness cost. These fitness neutral gene perturbations worked as co-therapies in reducing a Salmonella enterica intracellular infection in HeLa. Finally, these results informed the design of four antisense peptide nucleic acid (PNA) co-therapies, csgD, fnr, recA and acrA, against four MDR, clinically isolated bacteria. PNA combined with sub-minimal inhibitory concentrations of trimethoprim against two isolates of Klebsiella pneumoniae and E. coli showed three cases of re-sensitization with minimal fitness impacts. Our results highlight a promising approach for extending the utility of current antibiotics.

60 APPLIED LIFE SCIENCES↗

PchE Regulation of Escherichia coli O157:H7 Flagella, Controlling the Transition to Host Cell Attachment

Shiga toxins and intimate adhesion controlled by the locus of enterocyte effacement are major enterohemorrhagic Escherichia coli (EHEC) virulence factors. Curli fimbriae also contribute to cell adhesion and are essential biofilm components. The transcriptional regulator PchE represses the expression of curli and their adhesion to HEp-2 cells. Past studies indicate that pchE also represses additional adhesins that contribute to HEp-2 cell attachment. In this study, we tested for pchE regulation of several tissue adhesins and their regulators. Three adhesin-encoding genes (eae, lpfA1, fliC) and four master regulators (csgD, stpA, ler, flhDC) were controlled by pchE. pchE over-expression strongly up-regulated fliC but the marked flagella induction reduced the attachment of O157:H7 clinical isolate PA20 to HEp-2 cells, indicating that flagella were blocking cell attachments rather than functioning as an adhesin. Chemotaxis, motor, structural, and regulatory genes in the flagellar operons were all increased by pchE expression, as was PA20 motility. This study identifies new members in the pchE regulon and shows that pchE stimulates flagellar motility while repressing cell adhesion, likely to support EHEC movement to the intestinal surface early in infection. However, induced or inappropriate pchE-dependent flagellar expression could block cell attachments later during disease progression.

59 BASIC BIOLOGICAL SCIENCES↗