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Found 1 Document (0.351 seconds)

BMRB: 30890

7M5T

Solution NMR structure of de novo designed protein 0515

Authors

Ramelot, T.A., Hao, J., Baker, D., Montelione, G.T.

Assembly

De novo designed protein 0515

Entity

1. De novo designed protein 0515 (polymer, Thiol state: not present), 100 monomers, 11458.66 Da Detail

MDFTERLDRL VKYAKEIAKW YKESGDPDFA NSVDNVLGHL ENIRKAFKHG DPARAMDHVS NVVGSLDSIQ TSFKQTGNPE IATRWQELTQ EVRELYAYLG

Formula weight

11458.66 Da

Source organism

synthetic construct

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 98.0 %, Completeness: 92.8 %, Completeness (bb): 95.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.8 % (1097 of 1182)	93.8 % (574 of 612)	92.3 % (421 of 456)	89.5 % (102 of 114)
Backbone	95.1 % (565 of 594)	95.1 % (193 of 203)	95.2 % (280 of 294)	94.8 % (92 of 97)
Sidechain	91.6 % (625 of 682)	93.2 % (381 of 409)	91.4 % (234 of 256)	58.8 % (10 of 17)
Aromatic	82.4 % (89 of 108)	96.3 % (52 of 54)	67.3 % (35 of 52)	100.0 % (2 of 2)
Methyl	99.0 % (101 of 102)	100.0 % (51 of 51)	98.0 % (50 of 51)

1. entity 1

MDFTERLDRL VKYAKEIAKW YKESGDPDFA NSVDNVLGHL ENIRKAFKHG DPARAMDHVS NVVGSLDSIQ TSFKQTGNPE IATRWQELTQ EVRELYAYLG

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 (±.1) atm, Temperature 298 (±1) K, pH 7.2, Details 0.9 mM [U-13C; U-15N] protein, 25 mM HEPES, 50 mM sodium chloride, 0.02 % sodium azide, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	0.9 (±0.1) mM
2	HEPES	natural abundance	25 (±2.0) mM
3	sodium chloride	natural abundance	50 (±5.0) mM
4	sodium azide	natural abundance	0.02 (±0.005) %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 (±.1) atm, Temperature 298 (±1) K, pH 7.2, Details 0.3 mM [U-5% 13C; U-15N] protein, 25 mM HEPES, 50 mM sodium chloride, 0.02 % sodium azide, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
5	protein	[U-5% 13C; U-15N]	0.3 (±0.05) mM
6	HEPES	natural abundance	25 (±2.0) mM
7	sodium chloride	natural abundance	50 (±5.0) mM
8	sodium azide	natural abundance	0.02 (±0.005) %

Release date

2021-04-14

Citation

De novo protein design by deep network hallucination
Anishchenko, I., Pellock, S.J., Chidyausiku, T.M., Ramelot, T.A., Ovchinnikov, S., Hao, J., Bafna, K., Norn, C., Kang, A., Bera, A.K., DiMaio, F., Carter, L., Chow, C.M., Montelione, G.T., Baker, D.
Nature (2021), 600, 547-552, PubMed 34853475 , DOI 10.1038/s41586-021-04184-w , Abstract

Related entities 1. De novo designed protein 0515, : 1 : 8 entities Detail

Experiments performed 17 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±.1) atm, Temperature 298 (±1) K, pH 7.2, Details 0.9 mM [U-13C; U-15N] protein, 25 mM HEPES, 50 mM sodium chloride, 0.02 % sodium azide, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	0.9 (±0.1) mM
2	HEPES	natural abundance	25 (±2.0) mM
3	sodium chloride	natural abundance	50 (±5.0) mM
4	sodium azide	natural abundance	0.02 (±0.005) %

2 3D HNCACB-B

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	0.9 (±0.1) mM
2	HEPES	natural abundance	25 (±2.0) mM
3	sodium chloride	natural abundance	50 (±5.0) mM
4	sodium azide	natural abundance	0.02 (±0.005) %

3 3D HN(CO)CACB-B

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	0.9 (±0.1) mM
2	HEPES	natural abundance	25 (±2.0) mM
3	sodium chloride	natural abundance	50 (±5.0) mM
4	sodium azide	natural abundance	0.02 (±0.005) %

4 3D HNCO-B

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	0.9 (±0.1) mM
2	HEPES	natural abundance	25 (±2.0) mM
3	sodium chloride	natural abundance	50 (±5.0) mM
4	sodium azide	natural abundance	0.02 (±0.005) %

5 3D HNCA-B

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	0.9 (±0.1) mM
2	HEPES	natural abundance	25 (±2.0) mM
3	sodium chloride	natural abundance	50 (±5.0) mM
4	sodium azide	natural abundance	0.02 (±0.005) %

6 3D HBHA

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	0.9 (±0.1) mM
2	HEPES	natural abundance	25 (±2.0) mM
3	sodium chloride	natural abundance	50 (±5.0) mM
4	sodium azide	natural abundance	0.02 (±0.005) %

7 3D C(CO)NH

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	0.9 (±0.1) mM
2	HEPES	natural abundance	25 (±2.0) mM
3	sodium chloride	natural abundance	50 (±5.0) mM
4	sodium azide	natural abundance	0.02 (±0.005) %

8 3D TOCSY-NHSQC

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	0.9 (±0.1) mM
2	HEPES	natural abundance	25 (±2.0) mM
3	sodium chloride	natural abundance	50 (±5.0) mM
4	sodium azide	natural abundance	0.02 (±0.005) %

9 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	0.9 (±0.1) mM
2	HEPES	natural abundance	25 (±2.0) mM
3	sodium chloride	natural abundance	50 (±5.0) mM
4	sodium azide	natural abundance	0.02 (±0.005) %

10 3D 1H-13C NOESY aromatic

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	0.9 (±0.1) mM
2	HEPES	natural abundance	25 (±2.0) mM
3	sodium chloride	natural abundance	50 (±5.0) mM
4	sodium azide	natural abundance	0.02 (±0.005) %

11 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	0.9 (±0.1) mM
2	HEPES	natural abundance	25 (±2.0) mM
3	sodium chloride	natural abundance	50 (±5.0) mM
4	sodium azide	natural abundance	0.02 (±0.005) %

12 3D CCH-TOCSY aliph

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	0.9 (±0.1) mM
2	HEPES	natural abundance	25 (±2.0) mM
3	sodium chloride	natural abundance	50 (±5.0) mM
4	sodium azide	natural abundance	0.02 (±0.005) %

13 3D CCH-TOCSY arom

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	0.9 (±0.1) mM
2	HEPES	natural abundance	25 (±2.0) mM
3	sodium chloride	natural abundance	50 (±5.0) mM
4	sodium azide	natural abundance	0.02 (±0.005) %

14 3D HN(CA)CO

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	0.9 (±0.1) mM
2	HEPES	natural abundance	25 (±2.0) mM
3	sodium chloride	natural abundance	50 (±5.0) mM
4	sodium azide	natural abundance	0.02 (±0.005) %

15 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	0.9 (±0.1) mM
2	HEPES	natural abundance	25 (±2.0) mM
3	sodium chloride	natural abundance	50 (±5.0) mM
4	sodium azide	natural abundance	0.02 (±0.005) %

16 2D 1H-13C HSQC aromatic

Instrument

Bruker AVANCE III - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein	[U-13C; U-15N]	0.9 (±0.1) mM
2	HEPES	natural abundance	25 (±2.0) mM
3	sodium chloride	natural abundance	50 (±5.0) mM
4	sodium azide	natural abundance	0.02 (±0.005) %

17 2D 1H-13C HSQC ct

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±.1) atm, Temperature 298 (±1) K, pH 7.2, Details 0.3 mM [U-5% 13C; U-15N] protein, 25 mM HEPES, 50 mM sodium chloride, 0.02 % sodium azide, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
5	protein	[U-5% 13C; U-15N]	0.3 (±0.05) mM
6	HEPES	natural abundance	25 (±2.0) mM
7	sodium chloride	natural abundance	50 (±5.0) mM
8	sodium azide	natural abundance	0.02 (±0.005) %

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30890_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: bmr30890_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1198		98.0 (chain: 1, length: 100)
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: 100, Sequence coverage: 98.0%
- Total number of assignments
  - ¹H chemical shifts: 677
  - ¹³C chemical shifts: 419
  - ¹⁵N chemical shifts: 102
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	612	573	93.6
¹³C chemical shifts	456	419	91.9
¹⁵N chemical shifts	114	102	89.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	203	195	96.1
¹³C chemical shifts	200	188	94.0
¹⁵N chemical shifts	97	92	94.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	409	378	92.4
¹³C chemical shifts	256	231	90.2
¹⁵N chemical shifts	17	10	58.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	53	52	98.1
¹³C chemical shifts	53	51	96.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	54	52	96.3
¹³C chemical shifts	52	33	63.5
¹⁵N chemical shifts	2	2	100.0

Keywords DE NOVO PROTEIN, all alpha

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Found 1 Document (0.351 seconds)

BMRB: 30890

Sample #1

Sample #2

Related entities 1. De novo designed protein 0515, : 1 : 8 entities Detail

Experiments performed 17 experiments Detail

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Chemical shift validation 3 contents Detail