BMRBj - BMREntryMaster

Found 1 Document (0.663 seconds)

BMRB: 50411

2I68

EmrE S64V Mutant Bound to tetra(4-fluorophenyl)phosphonium at pH 5.8

Authors

Shcherbakov, A.A., Hong, M.

Assembly

Asymmetric Homodimer bound with Ligand

Entity

1. Asymmetric Homodimer bound with Ligand, entity 1 (polymer, Thiol state: all free), 110 monomers, 11970.29 × 2 Da Detail

MNPYIYLGGA ILAEVIGTTL MKFSEGFTRL WPSVGTIICY CASFWLLAQT LAYIPTGIAY AIWVGVGIVL ISLLSWGFFG QRLDLPAIIG MMLICAGVLI INLLSRSTPH

2. tetrakis(4-fluorophenyl)phosphanium (non-polymer), 411.351 Da

Total weight

24351.932 Da

Max. entity weight

11970.29 Da

Source organism

Escherichia coli

Exptl. method

solid-state NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 85.5 %, Completeness: 34.8 %, Completeness (bb): 62.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	34.8 % (452 of 1297)	13.2 % (86 of 653)	53.8 % (284 of 528)	70.7 % (82 of 116)
Backbone	62.5 % (406 of 650)	36.1 % (82 of 227)	76.4 % (243 of 318)	77.1 % (81 of 105)
Sidechain	14.0 % (104 of 745)	0.9 % (4 of 426)	32.1 % (99 of 308)	9.1 % (1 of 11)
Aromatic	3.5 % (5 of 142)	1.4 % (1 of 71)	4.5 % (3 of 67)	25.0 % (1 of 4)
Methyl	14.4 % (26 of 180)	2.2 % (2 of 90)	26.7 % (24 of 90)

1. entity 1

MNPYIYLGGA ILAEVIGTTL MKFSEGFTRL WPSVGTIICY CASFWLLAQT LAYIPTGIAY AIWVGVGIVL ISLLSWGFFG QRLDLPAIIG MMLICAGVLI INLLSRSTPH

Show sample condition

Sample #1

Solvent system aqueous buffer, Pressure 1 atm, Temperature 285 K, pH 5.8, Details U-C,N-labelled S64V EmrE, with F4-TPP in DMPC bilayers at 1:25 P:L ratio.

#	Name	Isotope labeling	Concentration
1	EmrE-S64V	[U-99% 13C; U-99% 15N]	0.26 mg/uL
2	F4TPP	natural abundance	9.5 ug/uL
3	DMPC	natural abundance	0.41 mg/uL
4	MES	natural abundance	50 mM
5	sodium chloride	natural abundance	20 mM

Sample #2

Solvent system aqueous buffer, Pressure 1 atm, Temperature 285 K, pH 5.8, Details U-C,D,N-labelled S64V EmrE, with F4-TPP in d54-DMPC bilayers at 1:25 P:L ratio.

#	Name	Isotope labeling	Concentration
6	EmrE-S64V	[U-13C; U-15N; U-2H]	0.27 mg/uL
7	F4TPP	natural abundance	9.5 ug/uL
8	d54-DMPC	[U-99% 2H]	0.44 mg/uL
9	MES	natural abundance	50 mM
10	sodium chloride	natural abundance	20 mM

Sample #3

Solvent system aqueous buffer, Pressure 1 atm, Temperature 285 K, pH 5.8, Details U-C,N-labelled S64V EmrE, with F4-TPP in DMPC bilayers at 1:50 P:L ratio.

#	Name	Isotope labeling	Concentration
11	EmrE-S64V	[U-99% 15N]	0.13 mg/uL
12	F4TPP	natural abundance	5.4 ug/uL
13	DMPC	natural abundance	0.46 mg/uL
14	MES	natural abundance	50 mM
15	sodium chloride	natural abundance	20 mM

Release date

2020-07-26

Citation

Structure and dynamics of the drug-bound bacterial transporter EmrE in lipid bilayers
Shcherbakov, A.A., Hisao, G., Mandala, V.S., Thomas, N.E., Soltani, M., Salter, E.A., Davis, J.H., Henzler-Wildman, K.A., Hong, M.
Nat. Commun. (2021), 12, 172-172, PubMed 33420032 , DOI 10.1038/s41467-020-20468-7 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 27902 released on 2021-07-20
Title S64V-EmrE assignments

Related entities 1. Asymmetric Homodimer bound with Ligand, entity 1, : 1 : 2 : 6 : 76 entities Detail

Experiments performed 12 experiments Detail

1 3D solid-state hCANH

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system aqueous buffer, Pressure 1 atm, Temperature 285 K, pH 5.8, Details U-C,D,N-labelled S64V EmrE, with F4-TPP in d54-DMPC bilayers at 1:25 P:L ratio.

#	Name	Isotope labeling	Concentration
6	EmrE-S64V	[U-13C; U-15N; U-2H]	0.27 mg/uL
7	F4TPP	natural abundance	9.5 ug/uL
8	d54-DMPC	[U-99% 2H]	0.44 mg/uL
9	MES	natural abundance	50 mM
10	sodium chloride	natural abundance	20 mM

2 3D solid-state hCONH

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system aqueous buffer, Pressure 1 atm, Temperature 285 K, pH 5.8, Details U-C,D,N-labelled S64V EmrE, with F4-TPP in d54-DMPC bilayers at 1:25 P:L ratio.

#	Name	Isotope labeling	Concentration
6	EmrE-S64V	[U-13C; U-15N; U-2H]	0.27 mg/uL
7	F4TPP	natural abundance	9.5 ug/uL
8	d54-DMPC	[U-99% 2H]	0.44 mg/uL
9	MES	natural abundance	50 mM
10	sodium chloride	natural abundance	20 mM

3 3D solid-state hCA(CO)NH

Instrument

Bruker AVANCE NEO - 700 MHz

Sample

State isotropic, Solvent system aqueous buffer, Pressure 1 atm, Temperature 285 K, pH 5.8, Details U-C,D,N-labelled S64V EmrE, with F4-TPP in d54-DMPC bilayers at 1:25 P:L ratio.

#	Name	Isotope labeling	Concentration
6	EmrE-S64V	[U-13C; U-15N; U-2H]	0.27 mg/uL
7	F4TPP	natural abundance	9.5 ug/uL
8	d54-DMPC	[U-99% 2H]	0.44 mg/uL
9	MES	natural abundance	50 mM
10	sodium chloride	natural abundance	20 mM

4 3D solid-state hCO(CA)NH

Instrument

Bruker AVANCE NEO - 700 MHz

Sample

State isotropic, Solvent system aqueous buffer, Pressure 1 atm, Temperature 285 K, pH 5.8, Details U-C,D,N-labelled S64V EmrE, with F4-TPP in d54-DMPC bilayers at 1:25 P:L ratio.

#	Name	Isotope labeling	Concentration
6	EmrE-S64V	[U-13C; U-15N; U-2H]	0.27 mg/uL
7	F4TPP	natural abundance	9.5 ug/uL
8	d54-DMPC	[U-99% 2H]	0.44 mg/uL
9	MES	natural abundance	50 mM
10	sodium chloride	natural abundance	20 mM

5 2D CC CORD

Instrument

Bruker Avance II - 800 MHz

Sample

State isotropic, Solvent system aqueous buffer, Pressure 1 atm, Temperature 285 K, pH 5.8, Details U-C,N-labelled S64V EmrE, with F4-TPP in DMPC bilayers at 1:50 P:L ratio.

#	Name	Isotope labeling	Concentration
11	EmrE-S64V	[U-99% 15N]	0.13 mg/uL
12	F4TPP	natural abundance	5.4 ug/uL
13	DMPC	natural abundance	0.46 mg/uL
14	MES	natural abundance	50 mM
15	sodium chloride	natural abundance	20 mM

6 3D NCACX

Instrument

Bruker Avance II - 800 MHz

Sample

State isotropic, Solvent system aqueous buffer, Pressure 1 atm, Temperature 285 K, pH 5.8, Details U-C,N-labelled S64V EmrE, with F4-TPP in DMPC bilayers at 1:50 P:L ratio.

#	Name	Isotope labeling	Concentration
11	EmrE-S64V	[U-99% 15N]	0.13 mg/uL
12	F4TPP	natural abundance	5.4 ug/uL
13	DMPC	natural abundance	0.46 mg/uL
14	MES	natural abundance	50 mM
15	sodium chloride	natural abundance	20 mM

7 1D 19F

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system aqueous buffer, Pressure 1 atm, Temperature 285 K, pH 5.8, Details U-C,N-labelled S64V EmrE, with F4-TPP in DMPC bilayers at 1:25 P:L ratio.

#	Name	Isotope labeling	Concentration
1	EmrE-S64V	[U-99% 13C; U-99% 15N]	0.26 mg/uL
2	F4TPP	natural abundance	9.5 ug/uL
3	DMPC	natural abundance	0.41 mg/uL
4	MES	natural abundance	50 mM
5	sodium chloride	natural abundance	20 mM

8 2D FF Exchange

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system aqueous buffer, Pressure 1 atm, Temperature 285 K, pH 5.8, Details U-C,N-labelled S64V EmrE, with F4-TPP in DMPC bilayers at 1:25 P:L ratio.

#	Name	Isotope labeling	Concentration
1	EmrE-S64V	[U-99% 13C; U-99% 15N]	0.26 mg/uL
2	F4TPP	natural abundance	9.5 ug/uL
3	DMPC	natural abundance	0.41 mg/uL
4	MES	natural abundance	50 mM
5	sodium chloride	natural abundance	20 mM

9 19F-13C Double-Quantum Cross Polarization

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system aqueous buffer, Pressure 1 atm, Temperature 285 K, pH 5.8, Details U-C,N-labelled S64V EmrE, with F4-TPP in DMPC bilayers at 1:25 P:L ratio.

#	Name	Isotope labeling	Concentration
1	EmrE-S64V	[U-99% 13C; U-99% 15N]	0.26 mg/uL
2	F4TPP	natural abundance	9.5 ug/uL
3	DMPC	natural abundance	0.41 mg/uL
4	MES	natural abundance	50 mM
5	sodium chloride	natural abundance	20 mM

10 2D solid-state hNH

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system aqueous buffer, Pressure 1 atm, Temperature 285 K, pH 5.8, Details U-C,D,N-labelled S64V EmrE, with F4-TPP in d54-DMPC bilayers at 1:25 P:L ratio.

#	Name	Isotope labeling	Concentration
6	EmrE-S64V	[U-13C; U-15N; U-2H]	0.27 mg/uL
7	F4TPP	natural abundance	9.5 ug/uL
8	d54-DMPC	[U-99% 2H]	0.44 mg/uL
9	MES	natural abundance	50 mM
10	sodium chloride	natural abundance	20 mM

11 1D 13C-19F REDOR

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system aqueous buffer, Pressure 1 atm, Temperature 285 K, pH 5.8, Details U-C,N-labelled S64V EmrE, with F4-TPP in DMPC bilayers at 1:25 P:L ratio.

#	Name	Isotope labeling	Concentration
1	EmrE-S64V	[U-99% 13C; U-99% 15N]	0.26 mg/uL
2	F4TPP	natural abundance	9.5 ug/uL
3	DMPC	natural abundance	0.41 mg/uL
4	MES	natural abundance	50 mM
5	sodium chloride	natural abundance	20 mM

12 2D hNH-resolved 1H-19F REDOR

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system aqueous buffer, Pressure 1 atm, Temperature 285 K, pH 5.8, Details U-C,D,N-labelled S64V EmrE, with F4-TPP in d54-DMPC bilayers at 1:25 P:L ratio.

#	Name	Isotope labeling	Concentration
6	EmrE-S64V	[U-13C; U-15N; U-2H]	0.27 mg/uL
7	F4TPP	natural abundance	9.5 ug/uL
8	d54-DMPC	[U-99% 2H]	0.44 mg/uL
9	MES	natural abundance	50 mM
10	sodium chloride	natural abundance	20 mM

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr50411_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr50411_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	727		81.8 (chain: 1, length: 110)
1	Chemical shift references	chem_shift_reference_1	Warning	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 110, Sequence coverage: 81.8%
- Total number of assignments
  - ¹³C chemical shifts: 459
  - ¹H chemical shifts: 133
  - ¹⁵N chemical shifts: 135
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
14	GLU	CD	179.5
53	TYR	CG	129.613
60	TYR	CG	131.725
63	TRP	CG	113.249

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	528	254	48.1
¹H chemical shifts	653	75	11.5
¹⁵N chemical shifts	116	75	64.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	220	177	80.5
¹H chemical shifts	227	74	32.6
¹⁵N chemical shifts	105	74	70.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	94	19	20.2
¹H chemical shifts	94	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	308	77	25.0
¹H chemical shifts	426	1	0.2
¹⁵N chemical shifts	11	1	9.1

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Found 1 Document (0.663 seconds)

BMRB: 50411

Sample #1

Sample #2

Sample #3

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. Asymmetric Homodimer bound with Ligand, entity 1, : 1 : 2 : 6 : 76 entities Detail

Experiments performed 12 experiments Detail

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Chemical shift validation 4 contents Detail