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BMRB: 30802

7KBQ

Solution NMR Structure of DE NOVO DESIGNED Rossmann 3x3 Fold Protein r3x3_bp3, Northeast Structural Genomics Consortium (NESG) Target OR689

Authors

Liu, G., Montelione, G.T., Northeast Structural Genomics Consortium (NESG), N.

Assembly

DE NOVO DESIGNED OR689

Entity

1. DE NOVO DESIGNED OR689 (polymer, Thiol state: not present), 135 monomers, 15795.20 Da Detail

MRIIVIIVTD EQKIEDMWEI LKEIGVDRIV IITSNKQLAE RAKELGVDRI FLLTDDELIA EIVKKLGADI VFSENRDIAK KIIRKLKNII ILSNDEQLVK ELQKEASDAR VFNVQTKQDF KDLIEKILEH HHHHH

Formula weight

15795.2 Da

Source organism

synthetic construct

Exptl. method

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 97.0 %, Completeness: 83.5 %, Completeness (bb): 74.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.5 % (1403 of 1681)	91.2 % (799 of 876)	73.3 % (477 of 651)	82.5 % (127 of 154)
Backbone	74.8 % (606 of 810)	88.3 % (241 of 273)	61.9 % (249 of 402)	85.9 % (116 of 135)
Sidechain	91.0 % (913 of 1003)	92.5 % (558 of 603)	90.3 % (344 of 381)	57.9 % (11 of 19)
Aromatic	73.7 % (56 of 76)	84.2 % (32 of 38)	62.2 % (23 of 37)	100.0 % (1 of 1)
Methyl	98.0 % (198 of 202)	97.0 % (98 of 101)	99.0 % (100 of 101)

1. entity 1

MRIIVIIVTD EQKIEDMWEI LKEIGVDRIV IITSNKQLAE RAKELGVDRI FLLTDDELIA EIVKKLGADI VFSENRDIAK KIIRKLKNII ILSNDEQLVK ELQKEASDAR VFNVQTKQDF KDLIEKILEH HHHHH

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-100% 13C; U-100% 15N] OR689, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	OR689	[U-100% 13C; U-100% 15N]		0.6 mM

Release date

2020-10-22

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 OR689, : 1 : 9 entities Detail

Experiments performed 7 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-100% 13C; U-100% 15N] OR689, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	OR689	[U-100% 13C; U-100% 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-100% 13C; U-100% 15N] OR689, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	OR689	[U-100% 13C; U-100% 15N]		0.6 mM

3 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-100% 13C; U-100% 15N] OR689, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	OR689	[U-100% 13C; U-100% 15N]		0.6 mM

4 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-100% 13C; U-100% 15N] OR689, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	OR689	[U-100% 13C; U-100% 15N]		0.6 mM

5 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-100% 13C; U-100% 15N] OR689, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	OR689	[U-100% 13C; U-100% 15N]		0.6 mM

6 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-100% 13C; U-100% 15N] OR689, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	OR689	[U-100% 13C; U-100% 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-100% 13C; U-100% 15N] OR689, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	OR689	[U-100% 13C; U-100% 15N]		0.6 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30802_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: bmr30802_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1614		97.0 (chain: 1, length: 135)
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: 135, Sequence coverage: 97.0%
- Total number of assignments
  - ¹H chemical shifts: 1021
  - ¹³C chemical shifts: 467
  - ¹⁵N chemical shifts: 126
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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, Rossmann 3x3 fold, Structural Genomics