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- PDB-8uoz: EmrE structure in the TPP-bound state (WT/E14Q heterodimer) -

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Basic information

Entry
Database: PDB / ID: 8uoz
TitleEmrE structure in the TPP-bound state (WT/E14Q heterodimer)
Components(SMR family multidrug efflux protein EmrE) x 2
KeywordsMEMBRANE PROTEIN / Multidrug transporter / efflux pump
Function / homology
Function and homology information


amino-acid betaine transmembrane transporter activity / glycine betaine transport / choline transmembrane transporter activity / antiporter activity / plasma membrane
Similarity search - Function
Small drug/metabolite transporter protein family / Small multidrug resistance protein / Small Multidrug Resistance protein
Similarity search - Domain/homology
TETRAPHENYLPHOSPHONIUM / SMR family multidrug efflux protein EmrE
Similarity search - Component
Biological speciesEscherichia coli (E. coli)
MethodSOLUTION NMR / SOLID-STATE NMR / simulated annealing / molecular dynamics
AuthorsLi, 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
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)R01AI108889 United States
CitationJournal: 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
DepositionOct 20, 2023Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 29, 2024Provider: repository / Type: Initial release
Revision 1.1Jul 3, 2024Group: 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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: SMR family multidrug efflux protein EmrE
B: SMR family multidrug efflux protein EmrE
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,2653
Polymers23,9262
Non-polymers3391
Water00
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: NMR Distance Restraints, not applicable
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)10 / 100000back calculated data agree with experimental NMR data
RepresentativeModel #1fewest violations

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Components

#1: 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
#2: Protein SMR family multidrug efflux protein EmrE


Mass: 11962.293 Da / Num. of mol.: 1 / Mutation: E14Q
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
#3: Chemical ChemComp-P4P / TETRAPHENYLPHOSPHONIUM


Mass: 339.389 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C24H20P
Has ligand of interestY

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Experimental details

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Experiment

Experiment
Method
SOLUTION NMR
SOLID-STATE NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDSample stateSpectrometer-IDType
111isotropic12D 1H-13C HSQC
121isotropic12D 1H-15N TROSY
132isotropic12D 1H-13C HSQC
142isotropic12D 1H-15N TROSY
153isotropic12D 1H-13C HSQC
163isotropic12D 1H-15N TROSY
174isotropic12D 1H-13C HSQC
184isotropic12D 1H-15N TROSY
195isotropic12D 1H-13C HSQC
1105isotropic12D 1H-15N TROSY
1116isotropic12D 1H-13C HSQC
1126isotropic12D 1H-15N TROSY
1137isotropic12D 1H-13C HSQC
1147isotropic12D 1H-15N TROSY
1158isotropic12D 1H-13C HSQC
1168isotropic12D 1H-15N TROSY
1179isotropic12D 1H-13C HSQC
1189isotropic12D 1H-15N TROSY
11910isotropic12D 1H-13C HSQC
12010isotropic12D 1H-15N TROSY
12111isotropic12D 1H-13C HSQC
12211isotropic12D 1H-15N TROSY
12312isotropic12D 1H-13C HSQC
12412isotropic12D 1H-15N TROSY
12513isotropic12D 1H-13C HSQC
12613isotropic12D 1H-15N TROSY
12716isotropic12D 1H-13C HSQC
12816isotropic12D 1H-15N TROSY
12915isotropic23D HNCA
13017isotropic23D HNCA
13115isotropic23D HNCO
13217isotropic23D HNCO
13315isotropic23D HN(CO)CA
13417isotropic23D HN(CO)CA
13525isotropic13D 1H-13C NOESY
13624isotropic13D 1H-13C NOESY
23718isotropic33D NCACX
23819isotropic33D NCACX
23918isotropic33D NCOCX
24019isotropic33D NCOCX
24118isotropic33D CANCOCX
24219isotropic33D CANCOCX
24318isotropic33D CANCO
24419isotropic33D CANCO
24518isotropic32D 13C/13C DARR
24619isotropic32D 13C/13C DARR
24720isotropic32D 13C/13C PDSD
24821isotropic32D 13C/13C PDSD
24922isotropic32D 13C/13C PDSD
25023isotropic32D 13C/13C PDSD
35126anisotropic32D 1H/15N PISEMA

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Sample preparation

Details
TypeSolution-IDContentsDetailsLabelSolvent system
bicelle10.5 mM U-15N, U-2H, 13CH3-ILV EmrE, 0.8 mM [U-2H] EmrE(E14Q), 37.2 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 112.7 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 10.4 mM TPP, 90% H2O/10% D2OMTSL labeled at I5C of EmrE. EmrE mutations: I5C/C39S/C41S/C95SEmrE-I5C intramolecular90% H2O/10% D2O
bicelle20.4 mM U-15N, U-2H, 13CH3-ILV EmrE, 0.7 mM [U-2H] EmrE(E14Q), 30.8 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 93.2 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 8.8 mM TPP, 90% H2O/10% D2OMTSL labeled at C39 of EmrE. EmrE mutations: C41S/C95S.EmrE-C39 intramolecular90% H2O/10% D2O
bicelle30.76 mM U-15N, U-2H, 13CH3-ILV EmrE, 1.24 mM [U-2H] EmrE(E14Q), 63.7 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 198.5 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 16 mM TPP, 90% H2O/10% D2OMTSL labeled at C41 of EmrE. EmrE mutations: C39S/C95S.EmrE-C41 intramolecular90% H2O/10% D2O
bicelle40.6 mM U-15N, U-2H, 13CH3-ILV EmrE, 0.4 mM [U-2H] EmrE(E14Q), 25.7 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 78.0 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 8.0 mM TPP, 90% H2O/10% D2OMTSL labeled at C95 of EmrE. EmrE mutations: C39S/C41S.EmrE-C95 intramolecular90% H2O/10% D2O
bicelle50.5 mM [U-2H] EmrE, 0.3 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 20 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 60.7 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 6.4 mM TPP, 90% H2O/10% D2OMTSL labeled at C39 of E14Q. E14Q mutations: C41S/C95S.E14Q-C39 intramolecular90% H2O/10% D2O
bicelle60.5 mM [U-2H] EmrE, 0.3 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 28.8 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 90.2 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 6.4 mM TPP, 90% H2O/10% D2OMTSL labeled at I5C of E14Q. E14Q mutations: I5C/C39S/C41S/C95S.E14Q-I5C intramolecular90% H2O/10% D2O
bicelle70.7 mM [U-2H] EmrE, 0.45 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 34.9 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 108.2 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 9.2 mM TPP, 90% H2O/10% D2OMTSL labeled at C95 of E14Q. E14Q mutations: C39S/C41S.E14Q-C95 intramolecular90% H2O/10% D2O
bicelle80.5 mM [U-2H] EmrE, 0.3 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 22.2 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 67.2 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 6.4 mM TPP, 90% H2O/10% D2OMTSL labeled at C39 of EmrE. EmrE mutations: C41S/C95S.EmrE-C39 intermolecular90% H2O/10% D2O
bicelle90.83 mM [U-2H] EmrE, 0.51 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 55.0 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 171.1 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 10.72 mM TPP, 90% H2O/10% D2OMTSL labeled at C41 of EmrE. EmrE mutations: C39S/C95S.EmrE-C41 intermolecular90% H2O/10% D2O
bicelle100.72 mM [U-2H] EmrE, 0.43 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 34.9 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 108.2 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 9.2 mM TPP, 90% H2O/10% D2OMTSL labeled at C95 of EmrE. EmrE mutations: C39S/C41S.EmrE-C95 intermolecular90% H2O/10% D2O
bicelle110.4 mM U-15N, U-2H, 13CH3-ILV EmrE, 0.7 mM [U-2H] EmrE(E14Q), 30.8 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 93.2 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 8.8 mM TPP, 90% H2O/10% D2OMTSL labeled at L30C of E14Q. E14Q mutations: L30C/C39S/C41S/C95S.E14Q-L30C intermolecular90% H2O/10% D2O
bicelle120.3 mM U-15N, U-2H, 13CH3-ILV EmrE, 0.5 mM [U-2H] EmrE(E14Q), 22.2 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 67.2 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 6.4 mM TPP, 90% H2O/10% D2OMTSL labeled at C39 of E14Q. E14Q mutations: C41S/C95S.E14Q-C39 intermolecular90% H2O/10% D2O
bicelle130.67 mM U-15N, U-2H, 13CH3-ILV EmrE, 1.2 mM [U-2H] EmrE(E14Q), 55.0 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 194.0 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 14.96 mM TPP, 90% H2O/10% D2OMTSL labeled at C41 of E14Q. E14Q mutations: C39S/C95S.E14Q-C41 intermolecular90% H2O/10% D2O
bicelle160.87 mM U-15N, U-2H, 13CH3-ILV EmrE, 1.57 mM [U-2H] EmrE(E14Q), 72.4 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 225.5 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 19.5 mM TPP, 90% H2O/10% D2OMTSL labeled at C95 of E14Q. E14Q mutations: C39S/C41S.E14Q-C95 intermolecular90% H2O/10% D2O
bicelle150.5 mM U-15N, U-2H, U-13C EmrE, 0.8 mM [U-2H] EmrE(E14Q), 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, 10.4 mM TPP, 90% H2O/10% D2OU-15N, U-2H, U-13C_EmrE90% H2O/10% D2O
bicelle170.8 mM [U-2H] EmrE, 0.5 mM U-15N, U-2H, U-13C EmrE(E14Q), 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, 10.4 mM TPP, 90% H2O/10% D2OU-15N, U-2H, U-13C_E14Q90% H2O/10% D2O
membrane1810.7 mM U-15N, U-13C EmrE, 16 mM EmrE(E14Q), 491.7 mM nature abundance 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 213.6 mM TPP, 100% H2OU-15N, U-13C_EmrE100% H2O
membrane1916 mM EmrE, 10.7 mM U-15N, U-13C EmrE(E14Q), 491.7 mM nature abundance 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 213.6 mM TPP, 100% H2OU-15N, U-13C_E14Q100% H2O
membrane2010.7 mM U-15N, 1,3-13C glycerol EmrE, 16 mM nature abundance EmrE(E14Q), 491.7 mM nature abundance 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 213.6 mM TPP, 100% H2OU-15N, 1,3-13C glycerol_EmrE100% H2O
membrane2116 mM nature abundance EmrE, 10.7 mM U-15N, 1,3-13C glycerol EmrE(E14Q), 491.7 mM nature abundance 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 213.6 mM TPP, 100% H2OU-15N, 1,3-13C glycerol_E14Q100% H2O
membrane2210.7 mM U-15N, 2-13C glycerol EmrE, 16 mM nature abundance EmrE(E14Q), 491.7 mM nature abundance 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 213.6 mM TPP, 100% H2OU-15N, 2-13C glycerol_EmrE100% H2O
membrane2316 mM nature abundance EmrE, 10.7 mM U-15N, 2-13C glycerol EmrE(E14Q), 491.7 mM nature abundance 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 213.6 mM TPP, 100% H2OU-15N, 2-13C glycerol_E14Q100% H2O
bicelle241.47 mM [U-2H] EmrE, 0.89 mM U-15N, U-2H, 13CH3-ILV EmrE(E14Q), 63.4 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 197.4 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 18.9 mM TPP, 100% H2OU-15N, U-2H, 13CH3-ILV-E14Q100% H2O
bicelle250.74 mM U-15N, U-2H, 13CH3-ILV EmrE, 1.45 mM [U-2H] EmrE(E14Q), 57.5 mM 2H-54 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine, 178.6 mM 2H-22 1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine, 20 mM sodium chloride, 150 mM Na2HPO4, 18.9 mM TPP, 100% H2OU-15N, U-2H, 13CH3-ILV-EmrE100% H2O
bicelle262 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, 16 mM TPP, 100% H2O15N selectively labeled amino acids were prepared for the following amino acids: Ile, Leu, Met, Phe, Thr, Trp, Tyr, and Val.15N amino acids100% H2O
Sample
Conc. (mg/ml)ComponentIsotopic labelingSolution-ID
0.5 mMEmrEU-15N, U-2H, 13CH3-ILV1
0.8 mMEmrE(E14Q)[U-2H]1
37.2 mM1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine2H-541
112.7 mM1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine2H-221
20 mMsodium chloridenatural abundance1
150 mMNa2HPO4natural abundance1
10.4 mMTPPnatural abundance1
0.4 mMEmrEU-15N, U-2H, 13CH3-ILV2
0.7 mMEmrE(E14Q)[U-2H]2
30.8 mM1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine2H-542
93.2 mM1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine2H-222
20 mMsodium chloridenatural abundance2
150 mMNa2HPO4natural abundance2
8.8 mMTPPnatural abundance2
0.76 mMEmrEU-15N, U-2H, 13CH3-ILV3
1.24 mMEmrE(E14Q)[U-2H]3
63.7 mM1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine2H-543
198.5 mM1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine2H-223
20 mMsodium chloridenatural abundance3
150 mMNa2HPO4natural abundance3
16 mMTPPnatural abundance3
0.6 mMEmrEU-15N, U-2H, 13CH3-ILV4
0.4 mMEmrE(E14Q)[U-2H]4
25.7 mM1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine2H-544
78.0 mM1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine2H-224
20 mMsodium chloridenatural abundance4
150 mMNa2HPO4natural abundance4
8.0 mMTPPnatural abundance4
0.5 mMEmrE[U-2H]5
0.3 mMEmrE(E14Q)U-15N, U-2H, 13CH3-ILV5
20 mM1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine2H-545
60.7 mM1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine2H-225
20 mMsodium chloridenatural abundance5
150 mMNa2HPO4natural abundance5
6.4 mMTPPnatural abundance5
0.5 mMEmrE[U-2H]6
0.3 mMEmrE(E14Q)U-15N, U-2H, 13CH3-ILV6
28.8 mM1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine2H-546
90.2 mM1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine2H-226
20 mMsodium chloridenatural abundance6
150 mMNa2HPO4natural abundance6
6.4 mMTPPnatural abundance6
0.7 mMEmrE[U-2H]7
0.45 mMEmrE(E14Q)U-15N, U-2H, 13CH3-ILV7
34.9 mM1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine2H-547
108.2 mM1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine2H-227
20 mMsodium chloridenatural abundance7
150 mMNa2HPO4natural abundance7
9.2 mMTPPnatural abundance7
0.5 mMEmrE[U-2H]8
0.3 mMEmrE(E14Q)U-15N, U-2H, 13CH3-ILV8
22.2 mM1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine2H-548
67.2 mM1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine2H-228
20 mMsodium chloridenatural abundance8
150 mMNa2HPO4natural abundance8
6.4 mMTPPnatural abundance8
0.83 mMEmrE[U-2H]9
0.51 mMEmrE(E14Q)U-15N, U-2H, 13CH3-ILV9
55.0 mM1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine2H-549
171.1 mM1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine2H-229
20 mMsodium chloridenatural abundance9
150 mMNa2HPO4natural abundance9
10.72 mMTPPnatural abundance9
0.72 mMEmrE[U-2H]10
0.43 mMEmrE(E14Q)U-15N, U-2H, 13CH3-ILV10
34.9 mM1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine2H-5410
108.2 mM1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine2H-2210
20 mMsodium chloridenatural abundance10
150 mMNa2HPO4natural abundance10
9.2 mMTPPnatural abundance10
0.4 mMEmrEU-15N, U-2H, 13CH3-ILV11
0.7 mMEmrE(E14Q)[U-2H]11
30.8 mM1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine2H-5411
93.2 mM1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine2H-2211
20 mMsodium chloridenatural abundance11
150 mMNa2HPO4natural abundance11
8.8 mMTPPnatural abundance11
0.3 mMEmrEU-15N, U-2H, 13CH3-ILV12
0.5 mMEmrE(E14Q)[U-2H]12
22.2 mM1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine2H-5412
67.2 mM1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine2H-2212
20 mMsodium chloridenatural abundance12
150 mMNa2HPO4natural abundance12
6.4 mMTPPnatural abundance12
0.67 mMEmrEU-15N, U-2H, 13CH3-ILV13
1.2 mMEmrE(E14Q)[U-2H]13
55.0 mM1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine2H-5413
194.0 mM1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine2H-2213
20 mMsodium chloridenatural abundance13
150 mMNa2HPO4natural abundance13
14.96 mMTPPnatural abundance13
0.87 mMEmrEU-15N, U-2H, 13CH3-ILV16
1.57 mMEmrE(E14Q)[U-2H]16
72.4 mM1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine2H-5416
225.5 mM1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine2H-2216
20 mMsodium chloridenatural abundance16
150 mMNa2HPO4natural abundance16
19.5 mMTPPnatural abundance16
0.5 mMEmrEU-15N, U-2H, U-13C15
0.8 mMEmrE(E14Q)[U-2H]15
35.8 mM1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine2H-5415
108.3 mM1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine2H-2215
20 mMsodium chloridenatural abundance15
150 mMNa2HPO4natural abundance15
10.4 mMTPPnatural abundance15
0.8 mMEmrE[U-2H]17
0.5 mMEmrE(E14Q)U-15N, U-2H, U-13C17
35.8 mM1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine2H-5417
108.3 mM1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine2H-2217
20 mMsodium chloridenatural abundance17
150 mMNa2HPO4natural abundance17
10.4 mMTPPnatural abundance17
10.7 mMEmrEU-15N, U-13C18
16 mMEmrE(E14Q)natural abundance18
491.7 mM1,2-dimyristoyl-sn-glycero-3-phosphocholinenature abundance18
20 mMsodium chloridenatural abundance18
150 mMNa2HPO4natural abundance18
213.6 mMTPPnatural abundance18
16 mMEmrEnatural abundance19
10.7 mMEmrE(E14Q)U-15N, U-13C19
491.7 mM1,2-dimyristoyl-sn-glycero-3-phosphocholinenature abundance19
20 mMsodium chloridenatural abundance19
150 mMNa2HPO4natural abundance19
213.6 mMTPPnatural abundance19
10.7 mMEmrEU-15N, 1,3-13C glycerol20
16 mMEmrE(E14Q)nature abundance20
491.7 mM1,2-dimyristoyl-sn-glycero-3-phosphocholinenature abundance20
20 mMsodium chloridenatural abundance20
150 mMNa2HPO4natural abundance20
213.6 mMTPPnatural abundance20
16 mMEmrEnature abundance21
10.7 mMEmrE(E14Q)U-15N, 1,3-13C glycerol21
491.7 mM1,2-dimyristoyl-sn-glycero-3-phosphocholinenature abundance21
20 mMsodium chloridenatural abundance21
150 mMNa2HPO4natural abundance21
213.6 mMTPPnatural abundance21
10.7 mMEmrEU-15N, 2-13C glycerol22
16 mMEmrE(E14Q)nature abundance22
491.7 mM1,2-dimyristoyl-sn-glycero-3-phosphocholinenature abundance22
20 mMsodium chloridenatural abundance22
150 mMNa2HPO4natural abundance22
213.6 mMTPPnatural abundance22
16 mMEmrEnature abundance23
10.7 mMEmrE(E14Q)U-15N, 2-13C glycerol23
491.7 mM1,2-dimyristoyl-sn-glycero-3-phosphocholinenature abundance23
20 mMsodium chloridenatural abundance23
150 mMNa2HPO4natural abundance23
213.6 mMTPPnatural abundance23
1.47 mMEmrE[U-2H]24
0.89 mMEmrE(E14Q)U-15N, U-2H, 13CH3-ILV24
63.4 mM1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine2H-5424
197.4 mM1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine2H-2224
20 mMsodium chloridenatural abundance24
150 mMNa2HPO4natural abundance24
18.9 mMTPPnatural abundance24
0.74 mMEmrEU-15N, U-2H, 13CH3-ILV25
1.45 mMEmrE(E14Q)[U-2H]25
57.5 mM1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine2H-5425
178.6 mM1,2-dihexanoyl-d22-sn-glycero-3-phosphocholine2H-2225
20 mMsodium chloridenatural abundance25
150 mMNa2HPO4natural abundance25
18.9 mMTPPnatural abundance25
2 mMEmrE[U-15N]-amino acid26
321 mM1,2-di-O-tetradecyl-sn-glycero-3-phosphocholinenatural abundance26
91.6 mM1,2-dihexanoyl-sn-glycero-3-phosphocholinenatural abundance26
8 mMYbCl3natural abundance26
20 mMsodium chloridenatural abundance26
80 mMHEPESnatural abundance26
16 mMTPPnatural abundance26
Sample conditions
Conditions-IDDetailsIonic strengthLabelpHPressure (kPa)Temperature (K)
1Solution NMR sample conditions.20 mMconditions_15.61 atm310 K
2The 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 mMconditions_25.61 atm273 K
3Oriented sample NMR conditions.20 mMconditions_361 atm310 K

-
Data collection

NMR spectrometer
TypeManufacturerModelField strength (MHz)Spectrometer-IDDetails
Bruker AVANCE IIIBrukerAVANCE III6001Solution NMR (NYU)
Bruker AVANCE IIIBrukerAVANCE III7002Solution NMR (NYSBC)
Agilent Direct DriveAgilentDirect Drive6003Solid-state NMR

-
Processing

NMR software
NameDeveloperClassification
NMRPipeDelaglio, Grzesiek, Vuister, Zhu, Pfeifer and Baxchemical shift assignment
X-PLOR NIHSchwieters, Kuszewski, Tjandra and Clorestructure calculation
GROMACSLindahl, Abraham, Hess, van der Spoelrefinement
SparkyGoddardpeak picking
Refinement
MethodSoftware ordinalDetails
simulated annealing2The lowest energy and least violated structures were refined using molecular dynamics simulations.
molecular dynamics3The 10 structures in best agreement with experimental distance measurements were selected from the MD simulations for deposition.
NMR representativeSelection criteria: fewest violations
NMR ensembleConformer selection criteria: back calculated data agree with experimental NMR data
Conformers calculated total number: 100000 / Conformers submitted total number: 10

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