BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	68.6 % (581 of 847)	66.7 % (300 of 450)	67.3 % (218 of 324)	86.3 % (63 of 73)
Backbone	86.9 % (365 of 420)	86.1 % (124 of 144)	87.5 % (182 of 208)	86.8 % (59 of 68)
Sidechain	55.0 % (271 of 493)	57.5 % (176 of 306)	50.0 % (91 of 182)	80.0 % (4 of 5)
Aromatic	3.7 % (2 of 54)	3.7 % (1 of 27)	0.0 % (0 of 26)	100.0 % (1 of 1)
Methyl	53.3 % (32 of 60)	60.0 % (18 of 30)	46.7 % (14 of 30)

1. entity 1

ASPCDKQKNY IDKQLLPIVN KAGCSRPEEV EERIRRALKK MGDTSCFDEI LKGLKEIKCG GSWLEHHHHH H

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 500 uM protein 3hb_126543, 20 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	protein 3hb_126543	natural anundance		500 uM
2	sodium phosphate	natural anundance		20 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 500 uM [U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
3	protein 3hb_126543	[U-99% 15N]		500 uM
4	sodium phosphate	natural anundance		20 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 400 uM [U-99% 13C; U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
5	protein 3hb_126543	[U-99% 13C; U-99% 15N]		400 uM
6	sodium phosphate	natural anundance		20 mM

Sample #4

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 500 uM protein 3hb_126543, 20 mM sodium phosphate, 100% D2O

#	Name	Isotope labeling	Type	Concentration
7	protein 3hb_126543	natural anundance		500 uM
8	sodium phosphate	natural anundance		20 mM

Protein Blocks Logo

Calculated from 20 models in PDB: 6XWI, Strand ID: A Detail

Release date

2020-04-08

Citation

De novo protein design enables the precise induction of RSV-neutralizing antibodies
Sesterhenn, F., Yang, C., Bonet, J., Cramer, J.T., Wen, X., Wang, Y., Chiang, C.I., Abriata, L.A., Kucharska, I., Castoro, G., Vollers, S.S., Galloux, M., Dheilly, E., Rosset, S., Corthesy, P., Georgeon, S., Villard, M., Richard, C.A., Descamps, D., Delgado, T., Oricchio, E., Rameix-Welti, M.A., Mas, V., Ervin, S., Eleouet, J.F., Riffault, S., Bates, J.T., Julien, J.P., Li, Y., Jardetzky, T., Krey, T., Correia, B.E.
Science (2020), 368, PubMed 32409444 , DOI 10.1126/science.aay5051 , Abstract

Related entities 1. Protein S0 2.126, : 1 : 1 : 3 entities Detail

Experiments performed 17 experiments Detail

1 3D HNCO

Instrument

Bruker AVANCE II - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 400 uM [U-99% 13C; U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
5	protein 3hb_126543	[U-99% 13C; U-99% 15N]		400 uM
6	sodium phosphate	natural anundance		20 mM

2 3D HNCA

Instrument

Bruker AVANCE II - 800 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
5	protein 3hb_126543	[U-99% 13C; U-99% 15N]		400 uM
6	sodium phosphate	natural anundance		20 mM

3 3D CBCA(CO)NH

Instrument

Bruker AVANCE II - 800 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
5	protein 3hb_126543	[U-99% 13C; U-99% 15N]		400 uM
6	sodium phosphate	natural anundance		20 mM

4 3D HNCACB

Instrument

Bruker AVANCE II - 800 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
5	protein 3hb_126543	[U-99% 13C; U-99% 15N]		400 uM
6	sodium phosphate	natural anundance		20 mM

5 3D HN(CO)CA

Instrument

Bruker AVANCE II - 800 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
5	protein 3hb_126543	[U-99% 13C; U-99% 15N]		400 uM
6	sodium phosphate	natural anundance		20 mM

6 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE II - 800 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
5	protein 3hb_126543	[U-99% 13C; U-99% 15N]		400 uM
6	sodium phosphate	natural anundance		20 mM

7 3D HNHA

Instrument

Bruker AVANCE II - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 500 uM [U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
3	protein 3hb_126543	[U-99% 15N]		500 uM
4	sodium phosphate	natural anundance		20 mM

8 3D 1H-15N TOCSY

Instrument

Bruker AVANCE II - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 500 uM [U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
3	protein 3hb_126543	[U-99% 15N]		500 uM
4	sodium phosphate	natural anundance		20 mM

9 3D 1H-15N NOESY

Instrument

Bruker AVANCE II - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 500 uM [U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
3	protein 3hb_126543	[U-99% 15N]		500 uM
4	sodium phosphate	natural anundance		20 mM

10 2D 1H-15N HSQC

Instrument

Bruker AVANCE II - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 500 uM [U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
3	protein 3hb_126543	[U-99% 15N]		500 uM
4	sodium phosphate	natural anundance		20 mM

11 2D 1H-15N HSQC

Instrument

Bruker AVANCE II - 800 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
5	protein 3hb_126543	[U-99% 13C; U-99% 15N]		400 uM
6	sodium phosphate	natural anundance		20 mM

12 3D HN(CA)CO

Instrument

Bruker AVANCE II - 800 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
5	protein 3hb_126543	[U-99% 13C; U-99% 15N]		400 uM
6	sodium phosphate	natural anundance		20 mM

13 2D 1H-1H TOCSY

Instrument

Bruker AVANCE II - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 500 uM protein 3hb_126543, 20 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	protein 3hb_126543	natural anundance		500 uM
2	sodium phosphate	natural anundance		20 mM

14 2D 1H-1H NOESY

Instrument

Bruker AVANCE II - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 500 uM protein 3hb_126543, 20 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	protein 3hb_126543	natural anundance		500 uM
2	sodium phosphate	natural anundance		20 mM

15 2D 1H-1H TOCSY

Instrument

Bruker AVANCE II - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 500 uM protein 3hb_126543, 20 mM sodium phosphate, 100% D2O

#	Name	Isotope labeling	Type	Concentration
7	protein 3hb_126543	natural anundance		500 uM
8	sodium phosphate	natural anundance		20 mM

16 2D 1H-1H NOESY

Instrument

Bruker AVANCE II - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 500 uM protein 3hb_126543, 20 mM sodium phosphate, 100% D2O

#	Name	Isotope labeling	Type	Concentration
7	protein 3hb_126543	natural anundance		500 uM
8	sodium phosphate	natural anundance		20 mM

17 3D HCCH-TOCSY

Instrument

Bruker AVANCE II - 800 MHz

Sample

#	Name	Isotope labeling	Type	Concentration
5	protein 3hb_126543	[U-99% 13C; U-99% 15N]		400 uM
6	sodium phosphate	natural anundance		20 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34481_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	OK

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:4:CYS:SG	1:46:CYS:SG	oxidized, CA 52.696, CB 36.465 ppm	oxidized, CA 53.973, CB 37.746 ppm	n/a
1:24:CYS:SG	1:59:CYS:SG	oxidized, CA 53.052, CB 39.604 ppm	oxidized, CA 52.296, CB 38.686 ppm	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr34481_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	581		90.1 (chain: 1, length: 71)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 71, Sequence coverage: 90.1%
- Total number of assignments
  - ¹H chemical shifts: 313
  - ¹³C chemical shifts: 207
  - ¹⁵N chemical shifts: 61
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- 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	450	281	62.4
¹³C chemical shifts	324	207	63.9
¹⁵N chemical shifts	77	61	79.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	144	117	81.2
¹³C chemical shifts	142	123	86.6
¹⁵N chemical shifts	68	57	83.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	306	164	53.6
¹³C chemical shifts	182	84	46.2
¹⁵N chemical shifts	9	4	44.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	31	16	51.6
¹³C chemical shifts	31	13	41.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	27	1	3.7
¹³C chemical shifts	26	0	0.0
¹⁵N chemical shifts	1	1	100.0

Keywords DE NOVO PROTEIN, designed protein

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Found 1 Document (0.571 seconds)

BMRB: 34481

Sample #1

Sample #2

Sample #3

Sample #4

Related entities 1. Protein S0 2.126, : 1 : 1 : 3 entities Detail

Experiments performed 17 experiments Detail

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Chemical shift validation 3 contents Detail