BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	81.6 % (284 of 348)	72.3 % (138 of 191)	92.1 % (117 of 127)	96.7 % (29 of 30)
Backbone	94.0 % (156 of 166)	90.9 % (50 of 55)	95.2 % (80 of 84)	96.3 % (26 of 27)
Sidechain	74.3 % (156 of 210)	64.7 % (88 of 136)	91.5 % (65 of 71)	100.0 % (3 of 3)
Methyl	100.0 % (20 of 20)	100.0 % (10 of 10)	100.0 % (10 of 10)

1. entity 1

AEDCERIRKE LEKNPNDEIK KKLEKCQA

Show sample condition

Sample #1

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.8 (±0.2), Details 1 mM [U-99% 13C; U-99% 15N] HH2, 25 mM sodium acetate, 50 mM sodium chloride, 93% H2O/7% D2O.

#	Name	Isotope labeling	Concentration
1	HH2	[U-99% 13C; U-99% 15N]	1 (±0.2) mM
2	sodium acetate	none	25 (±1.0) mM
3	sodium chloride	none	50 (±2.0) mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.8 (±0.2), Details 1 mM [U-99% 13C; U-99% 15N] HH2, 25 mM sodium acetate, 50 mM sodium chloride, 100% D2O

#	Name	Isotope labeling	Concentration
4	HH2	[U-99% 13C; U-99% 15N]	1 (±0.2) mM
5	sodium acetate	none	25 (±1.0) mM
6	sodium chloride	none	50 (±2.0) mM

Protein Blocks Logo

Calculated from 20 models in PDB: 5TX8, Strand ID: A Detail

Release date

2017-03-16

Citation

Accurate de novo design of hyperstable constrained peptides
Bhardwaj, G., Mulligan, V.K., Bahl, C.D., Gilmore, J.M., Harvey, P.J., Cheneval, O., Buchko, G.W., Pulavarti, S.V., Kaas, Q., Eletsky, A., Huang, P.S., Johnsen, W.A., Greisen, P.J., Rocklin, G.J., Song, Y., Linsky, T.W., Watkins, A., Rettie, S.A., Xu, X., Carter, L.P., Bonneau, R., Olson, J.M., Coutsias, E., Correnti, C.E., Szyperski, T., Craik, D.J., Baker, D.
Nature (2016), 538, 329-335, PubMed 27626386 , DOI 10.1038/nature19791 , Abstract

Related entities 1. HH2, : 1 : 70 entities Detail

Experiments performed 7 experiments Detail

1 3D C(CO)NH

Instrument

Varian VXRS - 600 MHz

Sample

State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.8 (±0.2), Details 1 mM [U-99% 13C; U-99% 15N] HH2, 25 mM sodium acetate, 50 mM sodium chloride, 93% H2O/7% D2O.

#	Name	Isotope labeling	Concentration
1	HH2	[U-99% 13C; U-99% 15N]	1 (±0.2) mM
2	sodium acetate	none	25 (±1.0) mM
3	sodium chloride	none	50 (±2.0) mM

2 3D 1H-15N NOESY

Instrument

Varian INOVA - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
1	HH2	[U-99% 13C; U-99% 15N]	1 (±0.2) mM
2	sodium acetate	none	25 (±1.0) mM
3	sodium chloride	none	50 (±2.0) mM

3 3D 1H-13C NOESY aliphatic

Instrument

Varian VXRS - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	HH2	[U-99% 13C; U-99% 15N]	1 (±0.2) mM
2	sodium acetate	none	25 (±1.0) mM
3	sodium chloride	none	50 (±2.0) mM

4 3D HNCA

Instrument

Varian VXRS - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	HH2	[U-99% 13C; U-99% 15N]	1 (±0.2) mM
2	sodium acetate	none	25 (±1.0) mM
3	sodium chloride	none	50 (±2.0) mM

5 2D 1H-13C HSQC aliphatic

Instrument

Varian VXRS - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	HH2	[U-99% 13C; U-99% 15N]	1 (±0.2) mM
2	sodium acetate	none	25 (±1.0) mM
3	sodium chloride	none	50 (±2.0) mM

6 2D 1H-15N HSQC

Instrument

Varian VXRS - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	HH2	[U-99% 13C; U-99% 15N]	1 (±0.2) mM
2	sodium acetate	none	25 (±1.0) mM
3	sodium chloride	none	50 (±2.0) mM

7 D20 exchange

Instrument

Varian VXRS - 800 MHz

Sample

State anisotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.8 (±0.2), Details 1 mM [U-99% 13C; U-99% 15N] HH2, 25 mM sodium acetate, 50 mM sodium chloride, 100% D2O

#	Name	Isotope labeling	Concentration
4	HH2	[U-99% 13C; U-99% 15N]	1 (±0.2) mM
5	sodium acetate	none	25 (±1.0) mM
6	sodium chloride	none	50 (±2.0) mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30204_5tx8.nef
Input source #2: Coordindates	5tx8.cif
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	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
A:4:CYS:SG	A:26:CYS:SG	oxidized, CA 57.1, CB 39.2 ppm	oxidized, CA 57.8, CB 41.6 ppm	2.03

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

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------
AEDCERIRKELEKNPNDEIKKKLEKCQA
||||||||||||||||||||||||||||
AEDCERIRKELEKNPNDEIKKKLEKCQA

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	28	0	0	100.0

Content subtype: combined_30204_5tx8.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	1		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	290		100.0 (chain: A, length: 28)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	336 (1)	noe	100.0 (chain: A, length: 28)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	40 (1)	hbond	64.3 (chain: A, length: 28)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	34 (34)	.	75.0 (chain: A, length: 28)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 28, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 144
  - ¹³C chemical shifts: 117
  - ¹⁵N chemical shifts: 29
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	191	144	75.4
¹³C chemical shifts	127	117	92.1
¹⁵N chemical shifts	32	29	90.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	55	54	98.2
¹³C chemical shifts	56	52	92.9
¹⁵N chemical shifts	27	26	96.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	136	90	66.2
¹³C chemical shifts	71	65	91.5
¹⁵N chemical shifts	5	3	60.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	10	10	100.0
¹³C chemical shifts	10	10	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 28, Sequence coverage: 100.0%
- Total number of restraints: 336
- Weight of restraints: 1.0 (336)
- Potential type of restraints: square-well-parabolic (336)
- Range of distance target values: 2.42, 3.65 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_4
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 28, Sequence coverage: 64.3%
  - Total number of restraints: 40
  - Weight of restraints: 1.0 (40)
  - Potential type of restraints: square-well-parabolic (40)
  - Range of distance target values: 1.9, 2.85 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 28, Sequence coverage: 75.0%
- Total number of restraints: 34
- Total number of restraints per polymer type: 34
- Weight of restraints: 1.0 (34)
- Potential type of restraints: square-well-parabolic (34)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords de novo protein

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Found 1 Document (0.567 seconds)

BMRB: 30204

Sample #1

Sample #2

Related entities 1. HH2, : 1 : 70 entities Detail

Experiments performed 7 experiments Detail

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NMR combined restraints 5 contents Detail