BMRBj - BMREntryMaster

Found 1 Document (0.717 seconds)

BMRB: 34365

6QWR

Solid-state NMR structure of outer membrane protein AlkL in DMPC lipid bilayers

Authors

Schubeis, T., Andreas, L.B., Pintacuda, G.

Assembly

Outer membrane protein AlkL

Entity

1. Outer membrane protein AlkL (polymer, Thiol state: not present), 219 monomers, 24062.66 Da Detail

MNENYPAKSA GYNQGDWVAS FNFSKVYVGE ELGDLNVGGG ALPNADVSIG NDTTLTFDIA YFVSSNIAVD FFVGVPARAK FQGEKSISSL GRVSEVDYGP AILSLQYHYD SFERLYPYVG VGVGRVLFFD KTDGALSSFD IKDKWAPAFQ VGLRYDLGNS WMLNSDVRYI PFKTDVTGTL GPVPVSTKIE VDPFILSLGA SYVFKLAAAL EHHHHHHHH

Formula weight

24062.66 Da

Source organism

Pseudomonas oleovorans

Exptl. method

NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 84.5 %, Completeness: 60.5 %, Completeness (bb): 79.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	60.5 % (1516 of 2507)	56.7 % (725 of 1278)	61.3 % (615 of 1003)	77.9 % (176 of 226)
Backbone	79.1 % (1024 of 1294)	77.7 % (349 of 449)	78.9 % (502 of 636)	82.8 % (173 of 209)
Sidechain	45.6 % (644 of 1411)	45.4 % (376 of 829)	46.9 % (265 of 565)	17.6 % (3 of 17)
Aromatic	2.2 % (7 of 318)	3.1 % (5 of 159)	1.3 % (2 of 156)	0.0 % (0 of 3)
Methyl	56.1 % (138 of 246)	55.3 % (68 of 123)	56.9 % (70 of 123)

1. entity 1

Show sample condition

Sample #1

Solvent system Water, Pressure 1 atm, Temperature 303 K, pH 7, Details 0.5 w/w [U-13C; U-15N] Outer membrane protein AlkL, Water

#	Name	Isotope labeling	Type	Concentration
1	Outer membrane protein AlkL	[U-13C; U-15N]		0.5 w/w

Sample #2

Solvent system Water, Pressure 1 atm, Temperature 303 K, pH 7, Details 0.5 w/w [U-13C; U-15N; U-2H] Outer membrane protein AlkL, Water

#	Name	Isotope labeling	Type	Concentration
2	Outer membrane protein AlkL	[U-13C; U-15N; U-2H]		0.5 w/w

Protein Blocks Logo

Calculated from 20 models in PDB: 6QWR, Strand ID: A Detail

Release date

2020-03-10

Citation

A β-barrel for oil transport through lipid membranes: Dynamic NMR structures of AlkL
Schubeis, T., Le Marchand, T., Daday, C., Kopec, W., Tekwani Movellan, K., Stanek, J., Schwarzer, T.S., Castiglione, K., de Groot, B.L., Pintacuda, G., Andreas, L.B.
Proc. Natl. Acad. Sci. U. S. A. (2020), 117, 21014-21021, PubMed 32817429 , DOI 10.1073/pnas.2002598117 , Abstract

Related entities 1. Outer membrane protein AlkL, : 1 : 1 : 1 : 4 entities Detail

Experiments performed 20 experiments Detail

1 3D hCANH

Instrument

Bruker AVANCE III - na MHz 0.7 mm Rotor 111 kHz MAS

Sample

State isotropic, Solvent system Water, Pressure 1 atm, Temperature 303 K, pH 7, Details 0.5 w/w [U-13C; U-15N] Outer membrane protein AlkL, Water

#	Name	Isotope labeling	Type	Concentration
1	Outer membrane protein AlkL	[U-13C; U-15N]		0.5 w/w

2 3D hCONH

Instrument

Bruker AVANCE III - na MHz 0.7 mm Rotor 111 kHz MAS

Sample

State isotropic, Solvent system Water, Pressure 1 atm, Temperature 303 K, pH 7, Details 0.5 w/w [U-13C; U-15N] Outer membrane protein AlkL, Water

#	Name	Isotope labeling	Type	Concentration
1	Outer membrane protein AlkL	[U-13C; U-15N]		0.5 w/w

3 3D hcoCAcoNH

Instrument

Bruker AVANCE III - na MHz 0.7 mm Rotor 111 kHz MAS

Sample

State isotropic, Solvent system Water, Pressure 1 atm, Temperature 303 K, pH 7, Details 0.5 w/w [U-13C; U-15N] Outer membrane protein AlkL, Water

#	Name	Isotope labeling	Type	Concentration
1	Outer membrane protein AlkL	[U-13C; U-15N]		0.5 w/w

4 3D hcaCBcaNH

Instrument

Bruker AVANCE III - na MHz 0.7 mm Rotor 111 kHz MAS

Sample

State isotropic, Solvent system Water, Pressure 1 atm, Temperature 303 K, pH 7, Details 0.5 w/w [U-13C; U-15N] Outer membrane protein AlkL, Water

#	Name	Isotope labeling	Type	Concentration
1	Outer membrane protein AlkL	[U-13C; U-15N]		0.5 w/w

5 3D hcaCBcacoNH

Instrument

Bruker AVANCE III - na MHz 0.7 mm Rotor 111 kHz MAS

Sample

State isotropic, Solvent system Water, Pressure 1 atm, Temperature 303 K, pH 7, Details 0.5 w/w [U-13C; U-15N] Outer membrane protein AlkL, Water

#	Name	Isotope labeling	Type	Concentration
1	Outer membrane protein AlkL	[U-13C; U-15N]		0.5 w/w

6 3D hNCAHa

Instrument

Bruker AVANCE III - na MHz 0.7 mm Rotor 111 kHz MAS

Sample

State isotropic, Solvent system Water, Pressure 1 atm, Temperature 303 K, pH 7, Details 0.5 w/w [U-13C; U-15N] Outer membrane protein AlkL, Water

#	Name	Isotope labeling	Type	Concentration
1	Outer membrane protein AlkL	[U-13C; U-15N]		0.5 w/w

7 3D hNcoCAHa

Instrument

Bruker AVANCE III - na MHz 0.7 mm Rotor 111 kHz MAS

Sample

State isotropic, Solvent system Water, Pressure 1 atm, Temperature 303 K, pH 7, Details 0.5 w/w [U-13C; U-15N] Outer membrane protein AlkL, Water

#	Name	Isotope labeling	Type	Concentration
1	Outer membrane protein AlkL	[U-13C; U-15N]		0.5 w/w

8 3D hCOCAHa

Instrument

Bruker AVANCE III - na MHz 0.7 mm Rotor 111 kHz MAS

Sample

State isotropic, Solvent system Water, Pressure 1 atm, Temperature 303 K, pH 7, Details 0.5 w/w [U-13C; U-15N] Outer membrane protein AlkL, Water

#	Name	Isotope labeling	Type	Concentration
1	Outer membrane protein AlkL	[U-13C; U-15N]		0.5 w/w

9 3D hCOnCAHa

Instrument

Bruker AVANCE III - na MHz 0.7 mm Rotor 111 kHz MAS

Sample

State isotropic, Solvent system Water, Pressure 1 atm, Temperature 303 K, pH 7, Details 0.5 w/w [U-13C; U-15N] Outer membrane protein AlkL, Water

#	Name	Isotope labeling	Type	Concentration
1	Outer membrane protein AlkL	[U-13C; U-15N]		0.5 w/w

10 3D HCCH-TOCSY

Instrument

Bruker AVANCE III - na MHz 0.7 mm Rotor 111 kHz MAS

Sample

State isotropic, Solvent system Water, Pressure 1 atm, Temperature 303 K, pH 7, Details 0.5 w/w [U-13C; U-15N] Outer membrane protein AlkL, Water

#	Name	Isotope labeling	Type	Concentration
1	Outer membrane protein AlkL	[U-13C; U-15N]		0.5 w/w

11 3D hCANH

Instrument

Bruker AVANCE III - 800 MHz 1.3 mm Rotor 60 kHz MAS

Sample

State isotropic, Solvent system Water, Pressure 1 atm, Temperature 303 K, pH 7, Details 0.5 w/w [U-13C; U-15N; U-2H] Outer membrane protein AlkL, Water

#	Name	Isotope labeling	Type	Concentration
2	Outer membrane protein AlkL	[U-13C; U-15N; U-2H]		0.5 w/w

12 3D hCONH

Instrument

Bruker AVANCE III - 800 MHz 1.3 mm Rotor 60 kHz MAS

Sample

State isotropic, Solvent system Water, Pressure 1 atm, Temperature 303 K, pH 7, Details 0.5 w/w [U-13C; U-15N; U-2H] Outer membrane protein AlkL, Water

#	Name	Isotope labeling	Type	Concentration
2	Outer membrane protein AlkL	[U-13C; U-15N; U-2H]		0.5 w/w

13 3D hcoCAcoNH

Instrument

Bruker AVANCE III - 800 MHz 1.3 mm Rotor 60 kHz MAS

Sample

State isotropic, Solvent system Water, Pressure 1 atm, Temperature 303 K, pH 7, Details 0.5 w/w [U-13C; U-15N; U-2H] Outer membrane protein AlkL, Water

#	Name	Isotope labeling	Type	Concentration
2	Outer membrane protein AlkL	[U-13C; U-15N; U-2H]		0.5 w/w

14 3D hCOcaNH

Instrument

Bruker AVANCE III - 800 MHz 1.3 mm Rotor 60 kHz MAS

Sample

State isotropic, Solvent system Water, Pressure 1 atm, Temperature 303 K, pH 7, Details 0.5 w/w [U-13C; U-15N; U-2H] Outer membrane protein AlkL, Water

#	Name	Isotope labeling	Type	Concentration
2	Outer membrane protein AlkL	[U-13C; U-15N; U-2H]		0.5 w/w

15 3D hNHH BASS-SD

Instrument

Bruker AVANCE III - na MHz 0.7 mm Rotor 111 kHz MAS

Sample

State isotropic, Solvent system Water, Pressure 1 atm, Temperature 303 K, pH 7, Details 0.5 w/w [U-13C; U-15N] Outer membrane protein AlkL, Water

#	Name	Isotope labeling	Type	Concentration
1	Outer membrane protein AlkL	[U-13C; U-15N]		0.5 w/w

16 3D hNNH BASS-SD

Instrument

Bruker AVANCE III - na MHz 0.7 mm Rotor 111 kHz MAS

Sample

State isotropic, Solvent system Water, Pressure 1 atm, Temperature 303 K, pH 7, Details 0.5 w/w [U-13C; U-15N] Outer membrane protein AlkL, Water

#	Name	Isotope labeling	Type	Concentration
1	Outer membrane protein AlkL	[U-13C; U-15N]		0.5 w/w

17 3D hCCH BASS-SD

Instrument

Bruker AVANCE III - na MHz 0.7 mm Rotor 111 kHz MAS

Sample

State isotropic, Solvent system Water, Pressure 1 atm, Temperature 303 K, pH 7, Details 0.5 w/w [U-13C; U-15N] Outer membrane protein AlkL, Water

#	Name	Isotope labeling	Type	Concentration
1	Outer membrane protein AlkL	[U-13C; U-15N]		0.5 w/w

18 3D hNHH RFDR

Instrument

Bruker AVANCE III - na MHz 0.7 mm Rotor 111 kHz MAS

Sample

State isotropic, Solvent system Water, Pressure 1 atm, Temperature 303 K, pH 7, Details 0.5 w/w [U-13C; U-15N] Outer membrane protein AlkL, Water

#	Name	Isotope labeling	Type	Concentration
1	Outer membrane protein AlkL	[U-13C; U-15N]		0.5 w/w

19 3D hCHH RFDR

Instrument

Bruker AVANCE III - na MHz 0.7 mm Rotor 111 kHz MAS

Sample

State isotropic, Solvent system Water, Pressure 1 atm, Temperature 303 K, pH 7, Details 0.5 w/w [U-13C; U-15N] Outer membrane protein AlkL, Water

#	Name	Isotope labeling	Type	Concentration
1	Outer membrane protein AlkL	[U-13C; U-15N]		0.5 w/w

20 4D HNNH RFDR

Instrument

Bruker AVANCE III - 800 MHz 1.3 mm Rotor 60 kHz MAS

Sample

State isotropic, Solvent system Water, Pressure 1 atm, Temperature 303 K, pH 7, Details 0.5 w/w [U-13C; U-15N; U-2H] Outer membrane protein AlkL, Water

#	Name	Isotope labeling	Type	Concentration
2	Outer membrane protein AlkL	[U-13C; U-15N; U-2H]		0.5 w/w

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34365_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: bmr34365_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1567		80.4 (chain: 1, length: 219)
1	Chemical shift references	chem_shift_reference_1	OK	2		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 219, Sequence coverage: 80.4%
- Total number of assignments
  - ¹³C chemical shifts: 591
  - ¹H chemical shifts: 804
  - ¹⁵N chemical shifts: 172
- Completeness of assignments
  - Entity_assemble_ID: 1
- Peptide bond of PRO
- Tautomeric state of HIS
- 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)
106	GLN	CD	179.863
108	HIS	HD1	9.707
108	HIS	ND1	162.828
147	PRO	N	133.328
164	ASN	CG	179.988

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	1003	589	58.7
¹H chemical shifts	1278	687	53.8
¹⁵N chemical shifts	232	170	73.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	438	340	77.6
¹H chemical shifts	449	338	75.3
¹⁵N chemical shifts	209	165	78.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	565	249	44.1
¹H chemical shifts	829	349	42.1
¹⁵N chemical shifts	23	5	21.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	125	62	49.6
¹H chemical shifts	125	58	46.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	156	0	0.0
¹H chemical shifts	159	1	0.6
¹⁵N chemical shifts	3	0	0.0

Keywords Beta Barrel, MEMBRANE PROTEIN, Outer membrane protein, Porin, Transporter

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Found 1 Document (0.717 seconds)

BMRB: 34365

Sample #1

Sample #2

Related entities 1. Outer membrane protein AlkL, : 1 : 1 : 1 : 4 entities Detail

Experiments performed 20 experiments Detail

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Chemical shift validation 3 contents Detail