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BMRB: 30763

6XEH

Solution NMR Structure of DE NOVO DESIGNED Rossmann 2x3 Fold Protein r2x3_168, Northeast Structural Genomics Consortium (NESG) Target OR386

Authors

Liu, G., Montelione, G.T.

Assembly

DE NOVO DESIGNED OR386

Entity

1. DE NOVO DESIGNED OR386 (polymer, Thiol state: not present), 125 monomers, 14508.12 Da Detail

MGKVVFLSDD QEIIEEVSKK AEEEGYDIQT SNDKKEIIDR LKRRNIDMII VKTEDKESIS EIIKQVLDSG AKVLILSSDE NIIESIRKQY PKVETRRAQD KEEVKDAVEE FLKEGGSLEH HHHHH

Formula weight

14508.12 Da

Source organism

synthetic construct

Exptl. method

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 95.2 %, Completeness: 94.1 %, Completeness (bb): 94.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	94.1 % (1412 of 1501)	94.6 % (746 of 789)	93.9 % (539 of 574)	92.0 % (127 of 138)
Backbone	94.5 % (707 of 748)	94.5 % (240 of 254)	94.6 % (350 of 370)	94.4 % (117 of 124)
Sidechain	93.9 % (820 of 873)	94.6 % (506 of 535)	93.8 % (304 of 324)	71.4 % (10 of 14)
Aromatic	58.3 % (35 of 60)	60.0 % (18 of 30)	56.7 % (17 of 30)
Methyl	100.0 % (138 of 138)	100.0 % (69 of 69)	100.0 % (69 of 69)

1. entity 1

MGKVVFLSDD QEIIEEVSKK AEEEGYDIQT SNDKKEIIDR LKRRNIDMII VKTEDKESIS EIIKQVLDSG AKVLILSSDE NIIESIRKQY PKVETRRAQD KEEVKDAVEE FLKEGGSLEH HHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-13C; U-15N] OR386, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	OR386	[U-13C; U-15N]		0.6 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-10% 13C; U-100% 15N] OR386, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
2	OR386	[U-10% 13C; U-100% 15N]		0.6 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-10% 13C; U-100% 15N] OR386, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
3	OR386	[U-10% 13C; U-100% 15N]		0.6 mM

Release date

2020-07-29

Citation

Role of backbone strain in de novo design of complex α/β protein structures
Koga, N., Koga, R., Liu, G., Castellanos, J., Montelione, G.T., Baker, D.
Nat. Commun. (2021), 12, 3921-3921, PubMed 34168113 , DOI 10.1038/s41467-021-24050-7 , Abstract

Related entities 1. DE NOVO DESIGNED OR386, : 1 : 18 entities Detail

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-13C; U-15N] OR386, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	OR386	[U-13C; U-15N]		0.6 mM

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-13C; U-15N] OR386, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	OR386	[U-13C; U-15N]		0.6 mM

3 2D 1H-13C HSQC aromatic

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-13C; U-15N] OR386, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	OR386	[U-13C; U-15N]		0.6 mM

4 3D HNCO

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-13C; U-15N] OR386, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	OR386	[U-13C; U-15N]		0.6 mM

5 3D HNCACB

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-13C; U-15N] OR386, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	OR386	[U-13C; U-15N]		0.6 mM

6 3D CBCA(CO)NH

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-13C; U-15N] OR386, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	OR386	[U-13C; U-15N]		0.6 mM

7 3D HCCH-TOCSY

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-13C; U-15N] OR386, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	OR386	[U-13C; U-15N]		0.6 mM

8 3D SIMUTANEOUS 1H, 15N, 13C NOESY

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-13C; U-15N] OR386, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	OR386	[U-13C; U-15N]		0.6 mM

9 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-10% 13C; U-100% 15N] OR386, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
2	OR386	[U-10% 13C; U-100% 15N]		0.6 mM

10 2D 1H-15N HSQC

Instrument

Bruker AVANCE - 600 MHz

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-10% 13C; U-100% 15N] OR386, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
3	OR386	[U-10% 13C; U-100% 15N]		0.6 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30763_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: bmr30763_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1552		95.2 (chain: 1, length: 125)
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: 125, Sequence coverage: 95.2%
- Total number of assignments
  - ¹H chemical shifts: 886
  - ¹³C chemical shifts: 539
  - ¹⁵N chemical shifts: 127
- 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

Keywords DE NOVO PROTEIN, NESG, Northeast Structural Genomics Consortium, PSI-Biology, Rosemann 2x3 fold NMR, Structural Genomics