PDB-8uwu: EmrE structure in the proton-bound state (WT/L51I heterodimer)

ID or keywords:

Entry

Database: PDB / ID: 8uwu

Title

EmrE structure in the proton-bound state (WT/L51I heterodimer)

Components

(SMR family multidrug efflux protein EmrE) x 2

Keywords

MEMBRANE PROTEIN / Multidrug transporter / efflux pump

Function / homology

Function and homology information

amino-acid betaine transmembrane transporter activity / glycine betaine transport / choline transmembrane transporter activity / xenobiotic detoxification by transmembrane export across the plasma membrane / antiporter activity / plasma membrane
Similarity search - Function

Biological species

Escherichia coli (E. coli)

Method

SOLUTION NMR / SOLID-STATE NMR / simulated annealing / molecular dynamics

Authors

Li, J. / Sae Her, A. / Besch, A. / Ramirez, B. / Crames, M. / Banigan, J.R. / Mueller, C. / Marsiglia, W.M. / Zhang, Y. / Traaseth, N.J.

Funding support

United States, 1items

Citation

Journal: Nat Commun / Year: 2024
Title: Dynamics underlie the drug recognition mechanism by the efflux transporter EmrE.
Authors: Li, J. / Her, A.S. / Besch, A. / Ramirez-Cordero, B. / Crames, M. / Banigan, J.R. / Mueller, C. / Marsiglia, W.M. / Zhang, Y. / Traaseth, N.J.

History

Deposition	Nov 8, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 29, 2024	Provider: repository / Type: Initial release
Revision 1.1	Jul 3, 2024	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _citation_author.name

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/uw/8uwu ftp://data.pdbj.org/pub/pdb/validation_reports/uw/8uwu	HTTPS FTP

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Related structure data

Related structure data	8uozC C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	BMRB: 31125EmrE structure in the proton-bound state (WT/L51I heterodimer)

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: SMR family multidrug efflux protein EmrE

B: SMR family multidrug efflux protein EmrE

23.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author
Evidence: NMR Distance Restraints, not applicable

NMR ensembles

	Data	Criteria
Number of conformers (submitted / calculated)	10 / 100000	back calculated data agree with experimental NMR data
Representative	Model #1	fewest violations

#1: Protein	SMR family multidrug efflux protein EmrE Mass: 11963.278 Da / Num. of mol.: 1 / Mutation: L51I Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Gene: emrE / Production host: Escherichia coli (E. coli) / References: UniProt: A0A2X7QID6
#2: Protein	SMR family multidrug efflux protein EmrE Mass: 11963.278 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Gene: emrE / Production host: Escherichia coli (E. coli) / References: UniProt: A0A2X7QID6

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Experiment

Experiment

Method
SOLUTION NMR
SOLID-STATE NMR

NMR experiment

Conditions-ID	Experiment-ID	Solution-ID	Sample state	Spectrometer-ID	Type
1	2	1	isotropic	1	2D 1H-15N TROSY
1	13	2	isotropic	1	2D 1H-15N TROSY
1	18	1	isotropic	4	2D 1H-15N TROSY
1	19	2	isotropic	4	2D 1H-15N TROSY
1	1	1	isotropic	4	3D HNCA
1	14	2	isotropic	4	3D HNCA
1	5	1	isotropic	4	3D HNCO
1	15	2	isotropic	4	3D HNCO
1	16	1	isotropic	4	3D HN(CO)CA
1	17	2	isotropic	4	3D HN(CO)CA
1	11	3	isotropic	1	2D 1H-13C HSQC
1	12	3	isotropic	1	2D 1H-15N TROSY
1	33	10	isotropic	1	2D 1H-13C HSQC
1	34	10	isotropic	1	2D 1H-15N TROSY
1	36	4	isotropic	2	2D 1H-15N TROSY
1	37	5	isotropic	1	2D 1H-13C HSQC
1	38	5	isotropic	1	2D 1H-15N TROSY
1	39	6	isotropic	1	2D 1H-13C HSQC
1	40	6	isotropic	1	2D 1H-15N TROSY
1	43	8	isotropic	2	2D 1H-15N TROSY
1	42	9	isotropic	1	2D 1H-13C HSQC
1	41	9	isotropic	1	2D 1H-15N TROSY
1	45	11	isotropic	1	2D 1H-13C HSQC
1	51	11	isotropic	1	2D 1H-15N TROSY
1	50	12	isotropic	1	2D 1H-13C HSQC
1	49	12	isotropic	1	2D 1H-15N TROSY
1	48	13	isotropic	2	2D 1H-13C HSQC
1	47	13	isotropic	2	2D 1H-15N TROSY
1	46	14	isotropic	1	2D 1H-13C HSQC
1	53	14	isotropic	1	2D 1H-15N TROSY
1	52	15	isotropic	2	2D 1H-13C HSQC
1	55	15	isotropic	2	2D 1H-15N TROSY
2	4	16	isotropic	3	2D 15N/13C NCA
2	24	17	isotropic	3	2D 15N/13C NCA
2	10	16	isotropic	3	2D 15N/13C NCO
2	25	17	isotropic	3	2D 15N/13C NCO
2	6	16	isotropic	3	3D NCACX
2	26	17	isotropic	3	3D NCACX
2	7	16	isotropic	3	3D NCOCX
2	27	17	isotropic	3	3D NCOCX
2	8	16	isotropic	3	3D CANCOCX
2	28	17	isotropic	3	3D CANCOCX
2	9	16	isotropic	3	3D CANCO
2	29	17	isotropic	3	3D CANCO
2	30	16	isotropic	3	2D 13C/13C DARR
2	31	17	isotropic	3	3D CANCO
2	20	18	isotropic	3	2D 13C/13C PDSD
2	21	19	isotropic	3	2D 13C/13C PDSD
2	22	20	isotropic	3	2D 13C/13C PDSD
2	23	21	isotropic	3	2D 13C/13C PDSD
3	3	22	anisotropic	3	2D 1H/15N PISEMA

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Sample preparation

Details

Type	Solution-ID	Contents	Label	Solvent system	Details
bicelle	1	0.5 mM U-15N, U-2H, U-13C EmrE, 0.8 mM [U-2H] EmrE (L51I), 35.8 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 108.3 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 90% H2O/10% D2O	U-15N, U-2H, U-13C_EmrE	90% H2O/10% D2O
bicelle	2	0.8 mM [U-2H] EmrE, 0.5 mM U-15N, U-2H, U-13C EmrE (L51I), 35.8 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 108.3 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 90% H2O/10% D2O	U-15N, U-2H, U-13C_L51I	90% H2O/10% D2O
bicelle	3	0.5 mM U-15N, U-2H, 13CH3-ILV EmrE, 0.8 mM [U-2H] EmrE (L51I), 35.8 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 108.3 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 90% H2O/10% D2O	EmrE-I5C intramolecular	90% H2O/10% D2O	MTSL labeled at I5C of EmrE. EmrE mutations: I5C/C39S/C41S/C95S.
bicelle	10	0.5 mM U-15N, U-2H, 13CH3-ILV EmrE, 0.8 mM [U-2H] EmrE (L51I), 35.8 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 108.3 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 90% H2O/10% D2O	EmrE-C39 intramolecular	90% H2O/10% D2O	MTSL labeled at C39 of EmrE. EmrE mutations: C41S/C95S.
bicelle	4	0.5 mM U-15N, U-2H, 13CH3-ILV EmrE, 0.8 mM [U-2H] EmrE (L51I), 35.8 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 108.3 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 90% H2O/10% D2O	EmrE-C41 intramolecular	90% H2O/10% D2O	MTSL labeled at C41 of EmrE. EmrE mutations: C39S/C95S.
bicelle	5	0.5 mM U-15N, U-2H, 13CH3-ILV EmrE, 0.8 mM [U-2H] EmrE (L51I), 35.8 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 108.3 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 90% H2O/10% D2O	EmrE-C95 intramolecular	90% H2O/10% D2O	MTSL labeled at C95 of EmrE. EmrE mutations: C39S/C41S.
bicelle	6	0.5 mM [U-2H] EmrE, 0.3 mM U-15N, U-2H, 13CH3-ILV EmrE (L51I), 21.5 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 65.1 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 90% H2O/10% D2O	L51I-I5C intramolecular	90% H2O/10% D2O	MTSL labeled at I5C of L51I. L51I mutations: I5C/C39S/C41S/C95S.
bicelle	8	0.8 mM [U-2H] EmrE, 0.5 mM U-15N, U-2H, 13CH3-ILV EmrE (L51I), 35.8 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 108.3 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 90% H2O/10% D2O	L51I-C41 intramolecular	90% H2O/10% D2O	MTSL labeled at C41 of L51I. L51I mutations: C39S/C95S.
bicelle	9	0.6 mM [U-2H] EmrE, 0.4 mM U-15N, U-2H, 13CH3-ILV EmrE (L51I), 28.6 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 86.8 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 90% H2O/10% D2O	L51I-C95 intramolecular	90% H2O/10% D2O	MTSL labeled at C95 of L51I. L51I mutations: C39S/C41S.
bicelle	11	0.6 mM [U-2H] EmrE, 0.4 mM U-15N, U-2H, 13CH3-ILV EmrE (L51I), 28.6 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 86.8 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 90% H2O/10% D2O	EmrE-I5C intermolecular	90% H2O/10% D2O	MTSL labeled at I5C of EmrE. EmrE mutations: I5C/C39S/C41S/C95S.
bicelle	12	0.6 mM [U-2H] EmrE, 0.4 mM U-15N, U-2H, 13CH3-ILV EmrE (L51I), 28.6 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 86.8 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 90% H2O/10% D2O	EmrE-C39 intermolecular	90% H2O/10% D2O	MTSL labeled at C39 of EmrE. EmrE mutations: C41S/C95S.
bicelle	13	0.6 mM [U-2H] EmrE, 0.4 mM U-15N, U-2H, 13CH3-ILV EmrE (L51I), 28.6 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 86.8 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 90% H2O/10% D2O	EmrE-C41 intermolecular	90% H2O/10% D2O	MTSL labeled at C41 of EmrE. EmrE mutations: C39S/C95S.
bicelle	14	0.6 mM [U-2H] EmrE, 0.4 mM U-15N, U-2H, 13CH3-ILV EmrE (L51I), 28.6 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 86.8 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 90% H2O/10% D2O	EmrE-C95 intermolecular	90% H2O/10% D2O	MTSL labeled at C95 of EmrE. EmrE mutations: C39S/C41S.
bicelle	15	0.4 mM U-15N, U-2H, 13CH3-ILV EmrE, 0.6 mM [U-2H] EmrE (L51I), 28.6 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 86.8 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 90% H2O/10% D2O	L51I-C41 intermolecular	90% H2O/10% D2O	MTSL labeled at C41 of L51I. L51I mutations: C39S/C95S.
membrane	16	6.7 mM U-15N, U-13C EmrE, 10.7 mM EmrE (L51I), 513.3 mM 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 100% H2O	U-15N, U-13C_EmrE	100% H2O
membrane	17	14.2 mM EmrE, 8.9 mM U-15N, U-13C EmrE (L51I), 511.1 mM 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 100% H2O	U-15N, U-13C_L51I	100% H2O
membrane	18	6.7 mM U-15N, 1,3-13C glycerol EmrE, 10.7 mM EmrE (L51I), 513.3 mM 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 100% H2O	U-15N, 1,3-13C glycerol_EmrE	100% H2O
membrane	19	12.5 mM EmrE, 7.8 mM U-15N, 1,3-13C glycerol EmrE (L51I), 512.2 mM 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 100% H2O	U-15N, 1,3-13C glycerol_L51I	100% H2O
membrane	20	6.7 mM U-15N, 2-13C glycerol EmrE, 10.7 mM EmrE (L51I), 513.3 mM 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 100% H2O	U-15N, 2-13C glycerol_EmrE	100% H2O
membrane	21	12.5 mM EmrE, 7.8 mM U-15N, 2-13C glycerol EmrE (L51I), 512.2 mM 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 100% H2O	U-15N, 2-13C glycerol_L51I	100% H2O
bicelle	22	2 mM [U-15N]-amino acid EmrE, 321 mM 1,2-di-O-tetradecyl-sn-glycero-3-phosphocholine, 91.6 mM 1,2-dihexanoyl-sn-glycero-3-phosphocholine, 8 mM YbCl3, 20 mM sodium chloride, 80 mM HEPES, 100% H2O	15N amino acids	100% H2O	15N selectively labeled amino acids were prepared for the following amino acids: Ile, Leu, Met, Phe, Thr, Trp, Tyr, and Val.

Sample

Conc. (mg/ml)	Component	Isotopic labeling	Solution-ID
0.5 mM	EmrE	U-15N, U-2H, U-13C	1
0.8 mM	EmrE (L51I)	[U-2H]	1
35.8 mM	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	1
108.3 mM	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	1
20 mM	sodium chloride	natural abundance	1
150 mM	Na2HPO4	natural abundance	1
0.8 mM	EmrE	[U-2H]	2
0.5 mM	EmrE (L51I)	U-15N, U-2H, U-13C	2
35.8 mM	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	2
108.3 mM	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	2
20 mM	sodium chloride	natural abundance	2
150 mM	Na2HPO4	natural abundance	2
0.5 mM	EmrE	U-15N, U-2H, 13CH3-ILV	3
0.8 mM	EmrE (L51I)	[U-2H]	3
35.8 mM	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	3
108.3 mM	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	3
20 mM	sodium chloride	natural abundance	3
150 mM	Na2HPO4	natural abundance	3
0.5 mM	EmrE	U-15N, U-2H, 13CH3-ILV	10
0.8 mM	EmrE (L51I)	[U-2H]	10
35.8 mM	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	10
108.3 mM	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	10
20 mM	sodium chloride	natural abundance	10
150 mM	Na2HPO4	natural abundance	10
0.5 mM	EmrE	U-15N, U-2H, 13CH3-ILV	4
0.8 mM	EmrE (L51I)	[U-2H]	4
35.8 mM	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	4
108.3 mM	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	4
20 mM	sodium chloride	natural abundance	4
150 mM	Na2HPO4	natural abundance	4
0.5 mM	EmrE	U-15N, U-2H, 13CH3-ILV	5
0.8 mM	EmrE (L51I)	[U-2H]	5
35.8 mM	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	5
108.3 mM	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	5
20 mM	sodium chloride	natural abundance	5
150 mM	Na2HPO4	natural abundance	5
0.5 mM	EmrE	[U-2H]	6
0.3 mM	EmrE (L51I)	U-15N, U-2H, 13CH3-ILV	6
21.5 mM	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	6
65.1 mM	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	6
20 mM	sodium chloride	natural abundance	6
150 mM	Na2HPO4	natural abundance	6
0.8 mM	EmrE	[U-2H]	8
0.5 mM	EmrE (L51I)	U-15N, U-2H, 13CH3-ILV	8
35.8 mM	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	8
108.3 mM	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	8
20 mM	sodium chloride	natural abundance	8
150 mM	Na2HPO4	natural abundance	8
0.6 mM	EmrE	[U-2H]	9
0.4 mM	EmrE (L51I)	U-15N, U-2H, 13CH3-ILV	9
28.6 mM	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	9
86.8 mM	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	9
20 mM	sodium chloride	natural abundance	9
150 mM	Na2HPO4	natural abundance	9
0.6 mM	EmrE	[U-2H]	11
0.4 mM	EmrE (L51I)	U-15N, U-2H, 13CH3-ILV	11
28.6 mM	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	11
86.8 mM	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	11
20 mM	sodium chloride	natural abundance	11
150 mM	Na2HPO4	natural abundance	11
0.6 mM	EmrE	[U-2H]	12
0.4 mM	EmrE (L51I)	U-15N, U-2H, 13CH3-ILV	12
28.6 mM	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	12
86.8 mM	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	12
20 mM	sodium chloride	natural abundance	12
150 mM	Na2HPO4	natural abundance	12
0.6 mM	EmrE	[U-2H]	13
0.4 mM	EmrE (L51I)	U-15N, U-2H, 13CH3-ILV	13
28.6 mM	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	13
86.8 mM	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	13
20 mM	sodium chloride	natural abundance	13
150 mM	Na2HPO4	natural abundance	13
0.6 mM	EmrE	[U-2H]	14
0.4 mM	EmrE (L51I)	U-15N, U-2H, 13CH3-ILV	14
28.6 mM	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	14
86.8 mM	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	14
20 mM	sodium chloride	natural abundance	14
150 mM	Na2HPO4	natural abundance	14
0.4 mM	EmrE	U-15N, U-2H, 13CH3-ILV	15
0.6 mM	EmrE (L51I)	[U-2H]	15
28.6 mM	1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine	2H-54	15
86.8 mM	1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine	2H-22	15
20 mM	sodium chloride	natural abundance	15
150 mM	Na2HPO4	natural abundance	15
6.7 mM	EmrE	U-15N, U-13C	16
10.7 mM	EmrE (L51I)	natural abundance	16
513.3 mM	1,2-dimyristoyl-sn-glycero-3-phosphocholine	natural abundance	16
20 mM	sodium chloride	natural abundance	16
150 mM	Na2HPO4	natural abundance	16
14.2 mM	EmrE	natural abundance	17
8.9 mM	EmrE (L51I)	U-15N, U-13C	17
511.1 mM	1,2-dimyristoyl-sn-glycero-3-phosphocholine	natural abundance	17
20 mM	sodium chloride	natural abundance	17
150 mM	Na2HPO4	natural abundance	17
6.7 mM	EmrE	U-15N, 1,3-13C glycerol	18
10.7 mM	EmrE (L51I)	natural abundance	18
513.3 mM	1,2-dimyristoyl-sn-glycero-3-phosphocholine	natural abundance	18
20 mM	sodium chloride	natural abundance	18
150 mM	Na2HPO4	natural abundance	18
12.5 mM	EmrE	natural abundance	19
7.8 mM	EmrE (L51I)	U-15N, 1,3-13C glycerol	19
512.2 mM	1,2-dimyristoyl-sn-glycero-3-phosphocholine	natural abundance	19
20 mM	sodium chloride	natural abundance	19
150 mM	Na2HPO4	natural abundance	19
6.7 mM	EmrE	U-15N, 2-13C glycerol	20
10.7 mM	EmrE (L51I)	natural abundance	20
513.3 mM	1,2-dimyristoyl-sn-glycero-3-phosphocholine	natural abundance	20
20 mM	sodium chloride	natural abundance	20
150 mM	Na2HPO4	natural abundance	20
12.5 mM	EmrE	natural abundance	21
7.8 mM	EmrE (L51I)	U-15N, 2-13C glycerol	21
512.2 mM	1,2-dimyristoyl-sn-glycero-3-phosphocholine	natural abundance	21
20 mM	sodium chloride	natural abundance	21
150 mM	Na2HPO4	natural abundance	21
2 mM	EmrE	[U-15N]-amino acid	22
321 mM	1,2-di-O-tetradecyl-sn-glycero-3-phosphocholine	natural abundance	22
91.6 mM	1,2-dihexanoyl-sn-glycero-3-phosphocholine	natural abundance	22
8 mM	YbCl3	natural abundance	22
20 mM	sodium chloride	natural abundance	22
80 mM	HEPES	natural abundance	22

Sample conditions

Conditions-ID	Details	Ionic strength	Label	pH	Pressure (kPa)	Temperature (K)
1	Solution NMR sample conditions.	20 mM	conditions_1	5.6	1 atm	310 K
2	Magic-angle-spinning sample conditions. The temperature listed is the set value plus 5 degrees K higher. The 5 degrees K is estimated from previous work which was performed under similar experimental MAS conditions.	20 mM	conditions_2	5	1 atm	273 K
3	Oriented sample NMR conditions.	20 mM	conditions_3	6	1 atm	310 K

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Data collection

NMR spectrometer

Type	Manufacturer	Model	Field strength (MHz)	Spectrometer-ID	Details
Bruker AVANCE III	Bruker	AVANCE III	600	1	Solution NMR (NYU)
Bruker AVANCE III	Bruker	AVANCE III	700	4	Solution NMR (NYSBC)
Bruker AVANCE NEO	Bruker	AVANCE NEO	800	2	Solution NMR (NYU)
Agilent Direct Drive	Agilent	Direct Drive	600	3	Solid-state NMR

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Processing

NMR software

Name	Developer	Classification
NMRPipe	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax	chemical shift assignment
X-PLOR NIH	Schwieters, Kuszewski, Tjandra and Clore	structure calculation
GROMACS	Lindahl, Abraham, Hess, van der Spoel	refinement
Sparky	Goddard	peak picking

Refinement

Method	Software ordinal	Details
simulated annealing	2	The lowest energy and least violated structures were refined using molecular dynamics simulations.
molecular dynamics	3	The 10 structures in best agreement with experimental distance measurements were selected from the MD simulations for deposition.

NMR representative

Selection criteria: fewest violations

NMR ensemble

Conformer selection criteria: back calculated data agree with experimental NMR data
Conformers calculated total number: 100000 / Conformers submitted total number: 10

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