BMRBj - BMREntryMaster

Found 1 Document (0.747 seconds)

BMRB: 17944

4KCB

13C, 15N Chemical shifts of the C-terminal fragment of E. coli thioredoxin reassembly using solid-state NMR spectroscopy

Authors

Marulanda, D., Tasayco, M., McDermott, A., Cataldi, M., Arriaran, V., Polenova, T.

Assembly

C-terminal Trx reassembly

Entity

1. C-terminal Trx reassembly (polymer, Thiol state: not available), 35 monomers, 3628.218 Da Detail

GIPTLLLFKN GEVAATKVGA LSKGQLKEFL DANLA

Formula weight

3628.218 Da

Source organism

Escherichia coli

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 92.3 %, Completeness (bb): 98.5 % Detail

Polymer type: polypeptide(L)

	Total	¹³C	¹⁵N
All	92.3 % (180 of 195)	93.0 % (147 of 158)	89.2 % (33 of 37)
Backbone	98.5 % (133 of 135)	99.0 % (100 of 101)	97.1 % (33 of 34)
Sidechain	85.7 % (78 of 91)	88.6 % (78 of 88)	0.0 % (0 of 3)
Aromatic	50.0 % (5 of 10)	50.0 % (5 of 10)
Methyl	81.5 % (22 of 27)	81.5 % (22 of 27)

1. C-terminal of Trx reassembly

GIPTLLLFKN GEVAATKVGA LSKGQLKEFL DANLA

Show sample condition

Sample

Solvent system H2O, Pressure 1 atm, Temperature 273 K, pH 3.5

#	Name	Isotope labeling	Type	Concentration
1	C-terminal of Trx reassembly	[U-100% 13C; U-100% 15N]		PEG precipitate mg

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
¹⁵N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

Referencing offset: -0.42 ppm, Outliers: 3 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
¹⁵N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

Referencing offset: -0.42 ppm, Outliers: 3 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
¹⁵N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

Referencing offset: -0.24 ppm, Outliers: 1 Detail

Release date

2011-10-27

Citation

Magic angle spinning solid-state NMR spectroscopy for structural studies of protein interfaces. resonance assignments of differentially enriched Escherichia coli thioredoxin reassembled by fragment complementation
Marulanda, D., Tasayco, M.L., McDermott, A., Cataldi, M., Arriaran, V., Polenova, T.
J. Am. Chem. Soc. (2004), 126, 16608-16620, PubMed 15600367 , DOI 10.1021/ja0464589 , Abstract

Related entities 1. C-terminal Trx reassembly, : 1 : 46 : 1 : 8 : 150 entities Detail

Interaction partners 1. C-terminal Trx reassembly, : 23 interactors Detail

More details for 23 interactors identified by 5 citations

Experiments performed 5 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr17944_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: bmr17944_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	186		100.0 (chain: 1, length: 35)
1	Chemical shift references	chemical_shift_reference_1	OK	2		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 35, Sequence coverage: 100.0%
- Total number of assignments
  - ¹³C chemical shifts: 152
  - ¹⁵N chemical shifts: 34
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
3	PRO	N	136.4
8	PHE	CG	140.8
12	GLU	CD	183.9
28	GLU	CD	181.8
29	PHE	CG	138.2
31	ASP	CG	180.7
33	ASN	CG	183.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	158	146	92.4
¹⁵N chemical shifts	37	33	89.2

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Found 1 Document (0.747 seconds)

BMRB: 17944

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. C-terminal Trx reassembly, : 1 : 46 : 1 : 8 : 150 entities Detail

Interaction partners 1. C-terminal Trx reassembly, : 23 interactors Detail

Experiments performed 5 experiments Detail

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Chemical shift validation 3 contents Detail