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BMRB: 34718

7ZBS

Solution NMR structure of the HTH_8cm consensus miniprotein in 30% TFE at 278K

Authors

Socha, O., Jakubec, D.

Assembly

HTH 8cm

Entity

1. HTH 8cm (polymer, Thiol state: not present), 25 monomers, 2788.218 Da Detail

ALERTGGNKS KAARLLGISR RTLYR

Formula weight

2788.218 Da

Source organism

synthetic construct

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 87.8 %, Completeness (bb): 92.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	87.8 % (259 of 295)	94.8 % (146 of 154)	80.9 % (89 of 110)	77.4 % (24 of 31)
Backbone	92.7 % (139 of 150)	94.3 % (50 of 53)	90.3 % (65 of 72)	96.0 % (24 of 25)
Sidechain	82.0 % (137 of 167)	95.0 % (96 of 101)	68.3 % (41 of 60)	0.0 % (0 of 6)
Aromatic	100.0 % (8 of 8)	100.0 % (4 of 4)	100.0 % (4 of 4)
Methyl	80.0 % (24 of 30)	86.7 % (13 of 15)	73.3 % (11 of 15)

1. entity 1

ALERTGGNKS KAARLLGISR RTLYR

Show sample condition

Sample

Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 278 K, pH 2.7, Details 5 % v/v [U-2H] D2O, 30 % v/v [U-2H] TFE, 8.6 mg/uL HTH_8cm, trifluoroethanol/water

#	Name	Isotope labeling	Type	Concentration
1	D2O	[U-2H]		5 % v/v
2	TFE	[U-2H]		30 % v/v
3	HTH_8cm	natural abundance		8.6 mg/uL

Release date

2022-03-28

Citation

Consensus design of structured miniproteins using spectral analysis of domain residue interaction networks
Jakubec, D., Bednarova, L., Postova, L., Socha, O., Budesinsky, M., Vondrasek, J.

Related entities 1. HTH 8cm, : 1 : 118 entities Detail

Experiments performed 7 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE III HD - 600 MHz Equipped with cryoprobe

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 278 K, pH 2.7, Details 5 % v/v [U-2H] D2O, 30 % v/v [U-2H] TFE, 8.6 mg/uL HTH_8cm, trifluoroethanol/water

#	Name	Isotope labeling	Type	Concentration
1	D2O	[U-2H]		5 % v/v
2	TFE	[U-2H]		30 % v/v
3	HTH_8cm	natural abundance		8.6 mg/uL

2 2D 1H-13C HSQC

Instrument

Bruker AVANCE III HD - 600 MHz Equipped with cryoprobe

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 278 K, pH 2.7, Details 5 % v/v [U-2H] D2O, 30 % v/v [U-2H] TFE, 8.6 mg/uL HTH_8cm, trifluoroethanol/water

#	Name	Isotope labeling	Type	Concentration
1	D2O	[U-2H]		5 % v/v
2	TFE	[U-2H]		30 % v/v
3	HTH_8cm	natural abundance		8.6 mg/uL

3 2D 1H-1H NOESY

Instrument

Bruker AVANCE III HD - 600 MHz Equipped with cryoprobe

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 278 K, pH 2.7, Details 5 % v/v [U-2H] D2O, 30 % v/v [U-2H] TFE, 8.6 mg/uL HTH_8cm, trifluoroethanol/water

#	Name	Isotope labeling	Type	Concentration
1	D2O	[U-2H]		5 % v/v
2	TFE	[U-2H]		30 % v/v
3	HTH_8cm	natural abundance		8.6 mg/uL

4 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III HD - 600 MHz Equipped with cryoprobe

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 278 K, pH 2.7, Details 5 % v/v [U-2H] D2O, 30 % v/v [U-2H] TFE, 8.6 mg/uL HTH_8cm, trifluoroethanol/water

#	Name	Isotope labeling	Type	Concentration
1	D2O	[U-2H]		5 % v/v
2	TFE	[U-2H]		30 % v/v
3	HTH_8cm	natural abundance		8.6 mg/uL

5 1H

Instrument

Bruker AVANCE III HD - 600 MHz Equipped with cryoprobe

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 278 K, pH 2.7, Details 5 % v/v [U-2H] D2O, 30 % v/v [U-2H] TFE, 8.6 mg/uL HTH_8cm, trifluoroethanol/water

#	Name	Isotope labeling	Type	Concentration
1	D2O	[U-2H]		5 % v/v
2	TFE	[U-2H]		30 % v/v
3	HTH_8cm	natural abundance		8.6 mg/uL

6 13C

Instrument

Bruker AVANCE III HD - 600 MHz Equipped with cryoprobe

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 278 K, pH 2.7, Details 5 % v/v [U-2H] D2O, 30 % v/v [U-2H] TFE, 8.6 mg/uL HTH_8cm, trifluoroethanol/water

#	Name	Isotope labeling	Type	Concentration
1	D2O	[U-2H]		5 % v/v
2	TFE	[U-2H]		30 % v/v
3	HTH_8cm	natural abundance		8.6 mg/uL

7 2D 1H-13C HMBC

Instrument

Bruker AVANCE III HD - 600 MHz Equipped with cryoprobe

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 278 K, pH 2.7, Details 5 % v/v [U-2H] D2O, 30 % v/v [U-2H] TFE, 8.6 mg/uL HTH_8cm, trifluoroethanol/water

#	Name	Isotope labeling	Type	Concentration
1	D2O	[U-2H]		5 % v/v
2	TFE	[U-2H]		30 % v/v
3	HTH_8cm	natural abundance		8.6 mg/uL

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34718_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: bmr34718_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	297		100.0 (chain: 1, length: 25)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 25, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 180
  - ¹³C chemical shifts: 93
  - ¹⁵N chemical shifts: 24
- 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 DE NOVO PROTEIN, TFE, consensus, graph theory, miniprotein