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BMRB: 16593

1OBV

1H, 15N and 13C chemical shifts for the apo form of F98N-flavodoxin from Anabaena PCC7119

Authors

Ayuso-Tejedor, S., Sancho, J., Jimenez, M.

Assembly

F98N-fdx

Entity

1. F98N-fdx (polymer, Thiol state: not present), 169 monomers, 18816.38 Da Detail

AKKIGLFYGT QTGKTESVAE IIRDEFGNDV VTLHDVSQAE VTDLNDYQYL IIGCPTWNIG ELQSDWEGLY SELDDVDFNG KLVAYFGTGD QIGYADNFQD AIGILEEKIS QRGGKTVGYW STDGYDFNDS KALRNGKFVG LALDEDNQSD LTDDRIKSWV AQLKSEFGL

Formula weight

18816.38 Da

Source organism

Nostoc sp. PCC 7119

Exptl. method

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 68.6 %, Completeness: 37.1 %, Completeness (bb): 36.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	37.1 % (716 of 1930)	54.0 % (535 of 991)	12.1 % (91 of 750)	47.6 % (90 of 189)
Backbone	36.3 % (367 of 1012)	60.7 % (216 of 356)	14.1 % (69 of 488)	48.8 % (82 of 168)
Sidechain	34.4 % (367 of 1068)	50.2 % (319 of 635)	9.7 % (40 of 412)	38.1 % (8 of 21)
Aromatic	23.5 % (46 of 196)	42.9 % (42 of 98)	4.3 % (4 of 94)	0.0 % (0 of 4)
Methyl	44.5 % (81 of 182)	65.9 % (60 of 91)	23.1 % (21 of 91)

1. F98N-fdx

AKKIGLFYGT QTGKTESVAE IIRDEFGNDV VTLHDVSQAE VTDLNDYQYL IIGCPTWNIG ELQSDWEGLY SELDDVDFNG KLVAYFGTGD QIGYADNFQD AIGILEEKIS QRGGKTVGYW STDGYDFNDS KALRNGKFVG LALDEDNQSD LTDDRIKSWV AQLKSEFGL

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	F98N-fdx	natural abundance		1 mM
2	sodium phosphate	natural abundance		5 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %
5	DSS	natural abundance		0.1 mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
6	F98N-fdx	natural abundance		1 mM
7	sodium phosphate	natural abundance		5 mM
8	D2O	natural abundance		100 %
9	DSS	natural abundance		0.1 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
10	F98N-fdx	[U-15N]		1 mM
11	sodium phosphate	natural abundance		5 mM
12	H2O	natural abundance		90 %
13	D2O	natural abundance		10 %
14	DSS	natural abundance		0.1 mM

Protein Blocks Logo

Calculated from 20 models in PDB: 2KQU, Strand ID: A Detail

Release date

2010-06-27

Citation

Design and structure of an equilibrium protein folding intermediate: a hint into dynamical regions of proteins
Ayuso-Tejedor, S., Angarica, V., Bueno, M., Campos, L.A., Abian, O., Bernado, P., Sancho, J., Jimenez, M.
J. Mol. Biol. (2010), 400, 922-934, PubMed 20553732 , DOI 10.1016/j.jmb.2010.05.050 , Abstract

Related entities 1. F98N-fdx, : 1 : 4 : 6 : 93 entities Detail

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
10	F98N-fdx	[U-15N]		1 mM
11	sodium phosphate	natural abundance		5 mM
12	H2O	natural abundance		90 %
13	D2O	natural abundance		10 %
14	DSS	natural abundance		0.1 mM

2 3D 1H-15N NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
10	F98N-fdx	[U-15N]		1 mM
11	sodium phosphate	natural abundance		5 mM
12	H2O	natural abundance		90 %
13	D2O	natural abundance		10 %
14	DSS	natural abundance		0.1 mM

3 3D HNHA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
10	F98N-fdx	[U-15N]		1 mM
11	sodium phosphate	natural abundance		5 mM
12	H2O	natural abundance		90 %
13	D2O	natural abundance		10 %
14	DSS	natural abundance		0.1 mM

4 2D 1H-1H COSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	F98N-fdx	natural abundance		1 mM
2	sodium phosphate	natural abundance		5 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %
5	DSS	natural abundance		0.1 mM

5 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	F98N-fdx	natural abundance		1 mM
2	sodium phosphate	natural abundance		5 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %
5	DSS	natural abundance		0.1 mM

6 2D 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	F98N-fdx	natural abundance		1 mM
2	sodium phosphate	natural abundance		5 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %
5	DSS	natural abundance		0.1 mM

7 2D 1H-1H COSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
6	F98N-fdx	natural abundance		1 mM
7	sodium phosphate	natural abundance		5 mM
8	D2O	natural abundance		100 %
9	DSS	natural abundance		0.1 mM

8 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
6	F98N-fdx	natural abundance		1 mM
7	sodium phosphate	natural abundance		5 mM
8	D2O	natural abundance		100 %
9	DSS	natural abundance		0.1 mM

9 2D 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
6	F98N-fdx	natural abundance		1 mM
7	sodium phosphate	natural abundance		5 mM
8	D2O	natural abundance		100 %
9	DSS	natural abundance		0.1 mM

10 2D 1H-13C HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
6	F98N-fdx	natural abundance		1 mM
7	sodium phosphate	natural abundance		5 mM
8	D2O	natural abundance		100 %
9	DSS	natural abundance		0.1 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr16593_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: bmr16593_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	713		61.5 (chain: 1, length: 169)
1	Chemical shift references	chemical_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 169, Sequence coverage: 61.5%
- Total number of assignments
  - ¹H chemical shifts: 601
  - ¹⁵N chemical shifts: 79
  - ¹³C chemical shifts: 33
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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

Keywords flavodoxin, folding intermediate, unfolded state