BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	88.1 % (533 of 605)	85.3 % (272 of 319)	92.1 % (210 of 228)	87.9 % (51 of 58)
Backbone	95.9 % (305 of 318)	96.3 % (103 of 107)	95.6 % (151 of 158)	96.2 % (51 of 53)
Sidechain	82.3 % (279 of 339)	79.7 % (169 of 212)	90.2 % (110 of 122)	0.0 % (0 of 5)
Aromatic	0.0 % (0 of 4)	0.0 % (0 of 2)	0.0 % (0 of 2)
Methyl	90.6 % (58 of 64)	84.4 % (27 of 32)	96.9 % (31 of 32)

1. subunit b 30-82

MAAIEKRQKE IADGLASAER AHKDLDLAKA SATDQLKKAK AEAQVIIEQA NKR

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 6.8, Details The NMR sample was prepared in 90% H2O / 10% D2O containing 25 mM NaH2PO4/Na2HPO4/ (pH 6.8) and 0.1% NaN3.

#	Name	Isotope labeling	Concentration
1	subunit b 30-82	[U-99% 13C; U-99% 15N]	1 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %
4	NaH2PO4	natural abundance	25 mM
5	Na2HPO4	natural abundance	25 mM
6	NaN3	natural abundance	0.1 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: -0.14 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: -0.14 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: -0.01 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.13 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 10 models in PDB: 2KHK, Strand ID: A Detail

Release date

2009-10-15

Citation

Solution structure, determined by nuclear magnetic resonance, of the b30-82 domain of subunit b of Escherichia coli F1Fo ATP synthase
Priya, R., Biukovic, G., Gayen, S., Vivekanandan, S., Gruber, G.
J. Bacteriol. (2009), 191, 7538-7544, PubMed 19820091 , DOI 10.1128/JB.00540-09 , Abstract

Related entities 1. F1Fo ATP synthase, : 1 : 7 : 1 : 98 entities Detail

Experiments performed 6 experiments Detail

1 NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 6.8, Details The NMR sample was prepared in 90% H2O / 10% D2O containing 25 mM NaH2PO4/Na2HPO4/ (pH 6.8) and 0.1% NaN3.

#	Name	Isotope labeling	Concentration
1	subunit b 30-82	[U-99% 13C; U-99% 15N]	1 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %
4	NaH2PO4	natural abundance	25 mM
5	Na2HPO4	natural abundance	25 mM
6	NaN3	natural abundance	0.1 %

2 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	subunit b 30-82	[U-99% 13C; U-99% 15N]	1 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %
4	NaH2PO4	natural abundance	25 mM
5	Na2HPO4	natural abundance	25 mM
6	NaN3	natural abundance	0.1 %

3 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	subunit b 30-82	[U-99% 13C; U-99% 15N]	1 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %
4	NaH2PO4	natural abundance	25 mM
5	Na2HPO4	natural abundance	25 mM
6	NaN3	natural abundance	0.1 %

4 3D HNCO

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	subunit b 30-82	[U-99% 13C; U-99% 15N]	1 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %
4	NaH2PO4	natural abundance	25 mM
5	Na2HPO4	natural abundance	25 mM
6	NaN3	natural abundance	0.1 %

5 3D H(CCO)NH

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	subunit b 30-82	[U-99% 13C; U-99% 15N]	1 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %
4	NaH2PO4	natural abundance	25 mM
5	Na2HPO4	natural abundance	25 mM
6	NaN3	natural abundance	0.1 %

6 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	subunit b 30-82	[U-99% 13C; U-99% 15N]	1 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %
4	NaH2PO4	natural abundance	25 mM
5	Na2HPO4	natural abundance	25 mM
6	NaN3	natural abundance	0.1 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_16247_2khk.nef
Input source #2: Coordindates	2khk.cif
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

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50---
MAAIEKRQKEIADGLASAERAHKDLDLAKASATDQLKKAKAEAQVIIEQANKR
|||||||||||||||||||||||||||||||||||||||||||||||||||||
MAAIEKRQKEIADGLASAERAHKDLDLAKASATDQLKKAKAEAQVIIEQANKR

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	53	0	0	100.0

Content subtype: combined_16247_2khk.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	533		98.1 (chain: A, length: 53)
1	Distance restraints	DYANA/DIANA_distance_constraints_4	OK	217 (1)	noe	90.6 (chain: A, length: 53)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_5	Warning	85 (84)	.	98.1 (chain: A, length: 53)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 53, Sequence coverage: 98.1%
- Total number of assignments
  - ¹H chemical shifts: 272
  - ¹³C chemical shifts: 210
  - ¹⁵N chemical shifts: 51
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
10	GLU	HE2	2.727

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	319	270	84.6
¹³C chemical shifts	228	210	92.1
¹⁵N chemical shifts	61	51	83.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	107	102	95.3
¹³C chemical shifts	106	100	94.3
¹⁵N chemical shifts	53	51	96.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	212	168	79.2
¹³C chemical shifts	122	110	90.2
¹⁵N chemical shifts	8	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	33	27	81.8
¹³C chemical shifts	33	31	93.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	2	0	0.0
¹³C chemical shifts	2	0	0.0

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_4
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 53, Sequence coverage: 90.6%
- Total number of restraints: 217
- Weight of restraints: 1.0 (217)
- Potential type of restraints: upper-bound-parabolic (217)
- Range of distance target values: 3.05, 5.5 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_5
- Status: Warning
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 53, Sequence coverage: 98.1%
- Total number of restraints: 84
- Total number of restraints per polymer type: 84
- Weight of restraints: 1.0 (84)
- Potential type of restraints: square-well-parabolic (84)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords subunit b, F1Fo ATP synthase, NMR spectroscopy, small angle x ray scattering

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Found 1 Document (0.578 seconds)

BMRB: 16247

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. F1Fo ATP synthase, : 1 : 7 : 1 : 98 entities Detail

Experiments performed 6 experiments Detail

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Sample

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NMR combined restraints 4 contents Detail