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BMRB: 15162

Backbone Chemical Shift Assignments of Cholera Toxin Enzymatic Domain (1-167)

Authors

Ampapathi, R.S., Lou, I., Creath, A.L., Blanke, S.R., Legge, G.B.

Assembly

CTA1-T2

Entity

1. CTA1-T2 (polymer, Thiol state: not present), 167 monomers, 18668.31 Da Detail

NDDKLYRADS RPPDEIKQSG GLMPRGQSDY FDRGTQMNIN LYDHARGTQT GFVRHDDGYV STSISLRSAH LVGQTILSGH STYYIYVIAT APNMFNVNDV LGAYSPHPDE QDVSALGGIP YSQIVGWYRV HFGVLDEQLH RNRGYRDRYY SNLDIAPAAD GYGLAGF

Formula weight

18668.31 Da

Source organism

Vibrio cholerae

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 85.6 %, Completeness: 37.8 %, Completeness (bb): 68.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	37.8 % (713 of 1884)	18.8 % (183 of 972)	54.1 % (398 of 736)	75.0 % (132 of 176)
Backbone	68.1 % (671 of 986)	42.4 % (146 of 344)	81.4 % (393 of 483)	83.0 % (132 of 159)
Sidechain	15.7 % (164 of 1047)	6.1 % (38 of 628)	31.3 % (126 of 402)	0.0 % (0 of 17)
Aromatic	3.5 % (7 of 202)	6.9 % (7 of 101)	0.0 % (0 of 100)	0.0 % (0 of 1)
Methyl	15.0 % (24 of 160)	12.5 % (10 of 80)	17.5 % (14 of 80)

1. CTA1-T2

NDDKLYRADS RPPDEIKQSG GLMPRGQSDY FDRGTQMNIN LYDHARGTQT GFVRHDDGYV STSISLRSAH LVGQTILSGH STYYIYVIAT APNMFNVNDV LGAYSPHPDE QDVSALGGIP YSQIVGWYRV HFGVLDEQLH RNRGYRDRYY SNLDIAPAAD GYGLAGF

Show sample condition

Sample

Solvent system 94% H2O/6% D2O, Temperature 288 K, pH 7.2, Details Sample was stable at higher salts (200mM) and at lower temperatures (288K). Sample required 100% deuteration to acheive concentrationr anges of 0.2 mM required for NMR heteronuclear studies.

#	Name	Isotope labeling	Type	Concentration
1	CTA1-T2			0.2 mM
2	TRIS	[U-99% 2H]		20 mM
3	sodium chloride	natural abundance		200 mM
4	D2O	[U-99% 2H]		6 % v/v
5	sodium azide	natural abundance		0.05 % w/v
6	EDTA	natural abundance		1 mM

Release date

2007-06-19

Citation

Order-disorder-order transitions mediate the activation of cholera toxin
Ampapathi, R.S., Creath, A.L., Lou, D.I., Craft, J.W., Blanke, S.R., Legge, G.B.
J. Mol. Biol. (2008), 377, 748-760, PubMed 18272180 , DOI 10.1016/j.jmb.2007.12.075 , Abstract

Related entities 1. CTA1-T2, : 25 entities Detail

Interaction partners 1. CTA1-T2, : 2 interactors Detail

More details for 2 interactors identified by 2 citations

Experiments performed 6 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz Equipped with a cryogenic z-gradient TXI probe

Sample

State isotropic, Solvent system 94% H2O/6% D2O, Temperature 288 K, pH 7.2, Details Sample was stable at higher salts (200mM) and at lower temperatures (288K). Sample required 100% deuteration to acheive concentrationr anges of 0.2 mM required for NMR heteronuclear studies.

#	Name	Isotope labeling	Type	Concentration
1	CTA1-T2			0.2 mM
2	TRIS	[U-99% 2H]		20 mM
3	sodium chloride	natural abundance		200 mM
4	D2O	[U-99% 2H]		6 % v/v
5	sodium azide	natural abundance		0.05 % w/v
6	EDTA	natural abundance		1 mM

2 3D HNCO

Instrument

Bruker Avance - 800 MHz Equipped with a cryogenic z-gradient TXI probe

Sample

State isotropic, Solvent system 94% H2O/6% D2O, Temperature 288 K, pH 7.2, Details Sample was stable at higher salts (200mM) and at lower temperatures (288K). Sample required 100% deuteration to acheive concentrationr anges of 0.2 mM required for NMR heteronuclear studies.

#	Name	Isotope labeling	Type	Concentration
1	CTA1-T2			0.2 mM
2	TRIS	[U-99% 2H]		20 mM
3	sodium chloride	natural abundance		200 mM
4	D2O	[U-99% 2H]		6 % v/v
5	sodium azide	natural abundance		0.05 % w/v
6	EDTA	natural abundance		1 mM

3 3D HNCA

Instrument

Bruker Avance - 800 MHz Equipped with a cryogenic z-gradient TXI probe

Sample

State isotropic, Solvent system 94% H2O/6% D2O, Temperature 288 K, pH 7.2, Details Sample was stable at higher salts (200mM) and at lower temperatures (288K). Sample required 100% deuteration to acheive concentrationr anges of 0.2 mM required for NMR heteronuclear studies.

#	Name	Isotope labeling	Type	Concentration
1	CTA1-T2			0.2 mM
2	TRIS	[U-99% 2H]		20 mM
3	sodium chloride	natural abundance		200 mM
4	D2O	[U-99% 2H]		6 % v/v
5	sodium azide	natural abundance		0.05 % w/v
6	EDTA	natural abundance		1 mM

4 3D HN(CO)CA

Instrument

Bruker Avance - 800 MHz Equipped with a cryogenic z-gradient TXI probe

Sample

State isotropic, Solvent system 94% H2O/6% D2O, Temperature 288 K, pH 7.2, Details Sample was stable at higher salts (200mM) and at lower temperatures (288K). Sample required 100% deuteration to acheive concentrationr anges of 0.2 mM required for NMR heteronuclear studies.

#	Name	Isotope labeling	Type	Concentration
1	CTA1-T2			0.2 mM
2	TRIS	[U-99% 2H]		20 mM
3	sodium chloride	natural abundance		200 mM
4	D2O	[U-99% 2H]		6 % v/v
5	sodium azide	natural abundance		0.05 % w/v
6	EDTA	natural abundance		1 mM

5 3D HNCACB

Instrument

Bruker Avance - 800 MHz Equipped with a cryogenic z-gradient TXI probe

Sample

State isotropic, Solvent system 94% H2O/6% D2O, Temperature 288 K, pH 7.2, Details Sample was stable at higher salts (200mM) and at lower temperatures (288K). Sample required 100% deuteration to acheive concentrationr anges of 0.2 mM required for NMR heteronuclear studies.

#	Name	Isotope labeling	Type	Concentration
1	CTA1-T2			0.2 mM
2	TRIS	[U-99% 2H]		20 mM
3	sodium chloride	natural abundance		200 mM
4	D2O	[U-99% 2H]		6 % v/v
5	sodium azide	natural abundance		0.05 % w/v
6	EDTA	natural abundance		1 mM

6 3D CBCA(CO)NH

Instrument

Bruker Avance - 800 MHz Equipped with a cryogenic z-gradient TXI probe

Sample

State isotropic, Solvent system 94% H2O/6% D2O, Temperature 288 K, pH 7.2, Details Sample was stable at higher salts (200mM) and at lower temperatures (288K). Sample required 100% deuteration to acheive concentrationr anges of 0.2 mM required for NMR heteronuclear studies.

#	Name	Isotope labeling	Type	Concentration
1	CTA1-T2			0.2 mM
2	TRIS	[U-99% 2H]		20 mM
3	sodium chloride	natural abundance		200 mM
4	D2O	[U-99% 2H]		6 % v/v
5	sodium azide	natural abundance		0.05 % w/v
6	EDTA	natural abundance		1 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr15162_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: bmr15162_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	652		84.4 (chain: 1, length: 167)
1	Chemical shift references	chemical_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 167, Sequence coverage: 84.4%
- Total number of assignments
  - ¹³C chemical shifts: 390
  - ¹H chemical shifts: 131
  - ¹⁵N chemical shifts: 131
- Completeness of assignments
  - Entity_assemble_ID: 1
- Peptide bond of PRO
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Keywords Activation, Cholera, Folding, NMR, Retro translocation