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BMRB: 26821

5TM0

apoTrpR

Authors

Gurla, S., Montelione, G., Balasubramanian, H., Carey, J., Kornhaber, G., NESG, N.

Assembly

apoTrpR

Entity

1. apoTrpR (polymer, Thiol state: not present), 108 monomers, 12355.00 Da Detail

MAQQSPYSAA MAEQRHQEWL RFVDLLKNAY QNDLHLPLLN LMLTPDEREA LGTRVRIVEE LLRGEMSQRE LKNELGAGIA TITRGSNSLK AAPVELRQWL EEVLLKSD

Formula weight

12355.0 Da

Source organism

Escherichia coli

Exptl. method

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.3 %, Completeness: 54.8 %, Completeness (bb): 73.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	54.8 % (702 of 1281)	56.1 % (377 of 672)	47.9 % (235 of 491)	76.3 % (90 of 118)
Backbone	73.1 % (468 of 640)	86.2 % (187 of 217)	60.5 % (193 of 319)	84.6 % (88 of 104)
Sidechain	42.6 % (317 of 744)	41.8 % (190 of 455)	45.5 % (125 of 275)	14.3 % (2 of 14)
Aromatic	15.5 % (9 of 58)	24.1 % (7 of 29)	0.0 % (0 of 27)	100.0 % (2 of 2)
Methyl	44.9 % (61 of 136)	52.9 % (36 of 68)	36.8 % (25 of 68)

1. apo TrpR

MAQQSPYSAA MAEQRHQEWL RFVDLLKNAY QNDLHLPLLN LMLTPDEREA LGTRVRIVEE LLRGEMSQRE LKNELGAGIA TITRGSNSLK AAPVELRQWL EEVLLKSD

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.7, Details 10 mM Tris-HCl buffer pH 5.7, 100 mM NaCl, 5 mM DTT and 0.02 % NaN3

#	Name	Isotope labeling	Type	Concentration
1	apo TrpR	[U-100% 13C; U-100% 15N]		0.5 mM
2	Tris-HCl buffer	natural abundance		10 mM
3	NaCl	natural abundance		100 mM
4	DTT	natural abundance		5 mM
5	NaN3	natural abundance		0.02 %
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

LACS Plot; CA

Referencing offset: -0.3 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: -0.3 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: -0.25 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 15 models in PDB: 5TM0, Strand ID: A, B, C, D Detail

Release date

2016-07-19

Citation

Multiple helical conformations of the helix-turn-helix region revealed by NOE-restrained MD simulations of tryptophan aporepressor, TrpR
Harish, B., Swapna, G.V., Kornhaber, G.J., Montelione, G.T., Carey, J.
Proteins (2017), 85, 731-740, PubMed 28120439 , DOI 10.1002/prot.25252 , Abstract

Related entities 1. apoTrpR, : 1 : 6 : 2 : 22 : 38 entities Detail

Interaction partners 1. apoTrpR, : 2 interactors Detail

More details for 2 interactors identified by 2 citations

Experiments performed 12 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz Equipped with a 5mm cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.7, Details 10 mM Tris-HCl buffer pH 5.7, 100 mM NaCl, 5 mM DTT and 0.02 % NaN3

#	Name	Isotope labeling	Type	Concentration
1	apo TrpR	[U-100% 13C; U-100% 15N]		0.5 mM
2	Tris-HCl buffer	natural abundance		10 mM
3	NaCl	natural abundance		100 mM
4	DTT	natural abundance		5 mM
5	NaN3	natural abundance		0.02 %
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 800 MHz Equipped with a 5mm cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.7, Details 10 mM Tris-HCl buffer pH 5.7, 100 mM NaCl, 5 mM DTT and 0.02 % NaN3

#	Name	Isotope labeling	Type	Concentration
1	apo TrpR	[U-100% 13C; U-100% 15N]		0.5 mM
2	Tris-HCl buffer	natural abundance		10 mM
3	NaCl	natural abundance		100 mM
4	DTT	natural abundance		5 mM
5	NaN3	natural abundance		0.02 %
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

3 3D HNCO

Instrument

Bruker Avance - 800 MHz Equipped with a 5mm cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.7, Details 10 mM Tris-HCl buffer pH 5.7, 100 mM NaCl, 5 mM DTT and 0.02 % NaN3

#	Name	Isotope labeling	Type	Concentration
1	apo TrpR	[U-100% 13C; U-100% 15N]		0.5 mM
2	Tris-HCl buffer	natural abundance		10 mM
3	NaCl	natural abundance		100 mM
4	DTT	natural abundance		5 mM
5	NaN3	natural abundance		0.02 %
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

4 3D HNCA

Instrument

Bruker Avance - 800 MHz Equipped with a 5mm cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.7, Details 10 mM Tris-HCl buffer pH 5.7, 100 mM NaCl, 5 mM DTT and 0.02 % NaN3

#	Name	Isotope labeling	Type	Concentration
1	apo TrpR	[U-100% 13C; U-100% 15N]		0.5 mM
2	Tris-HCl buffer	natural abundance		10 mM
3	NaCl	natural abundance		100 mM
4	DTT	natural abundance		5 mM
5	NaN3	natural abundance		0.02 %
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

5 3D CBCA(CO)NH

Instrument

Bruker Avance - 800 MHz Equipped with a 5mm cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.7, Details 10 mM Tris-HCl buffer pH 5.7, 100 mM NaCl, 5 mM DTT and 0.02 % NaN3

#	Name	Isotope labeling	Type	Concentration
1	apo TrpR	[U-100% 13C; U-100% 15N]		0.5 mM
2	Tris-HCl buffer	natural abundance		10 mM
3	NaCl	natural abundance		100 mM
4	DTT	natural abundance		5 mM
5	NaN3	natural abundance		0.02 %
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

6 3D HCCH-TOCSY

Instrument

Bruker Avance - 800 MHz Equipped with a 5mm cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.7, Details 10 mM Tris-HCl buffer pH 5.7, 100 mM NaCl, 5 mM DTT and 0.02 % NaN3

#	Name	Isotope labeling	Type	Concentration
1	apo TrpR	[U-100% 13C; U-100% 15N]		0.5 mM
2	Tris-HCl buffer	natural abundance		10 mM
3	NaCl	natural abundance		100 mM
4	DTT	natural abundance		5 mM
5	NaN3	natural abundance		0.02 %
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

7 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 800 MHz Equipped with a 5mm cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.7, Details 10 mM Tris-HCl buffer pH 5.7, 100 mM NaCl, 5 mM DTT and 0.02 % NaN3

#	Name	Isotope labeling	Type	Concentration
1	apo TrpR	[U-100% 13C; U-100% 15N]		0.5 mM
2	Tris-HCl buffer	natural abundance		10 mM
3	NaCl	natural abundance		100 mM
4	DTT	natural abundance		5 mM
5	NaN3	natural abundance		0.02 %
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

8 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 800 MHz Equipped with a 5mm cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.7, Details 10 mM Tris-HCl buffer pH 5.7, 100 mM NaCl, 5 mM DTT and 0.02 % NaN3

#	Name	Isotope labeling	Type	Concentration
1	apo TrpR	[U-100% 13C; U-100% 15N]		0.5 mM
2	Tris-HCl buffer	natural abundance		10 mM
3	NaCl	natural abundance		100 mM
4	DTT	natural abundance		5 mM
5	NaN3	natural abundance		0.02 %
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

9 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz Equipped with a 5mm cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.7, Details 10 mM Tris-HCl buffer pH 5.7, 100 mM NaCl, 5 mM DTT and 0.02 % NaN3

#	Name	Isotope labeling	Type	Concentration
1	apo TrpR	[U-100% 13C; U-100% 15N]		0.5 mM
2	Tris-HCl buffer	natural abundance		10 mM
3	NaCl	natural abundance		100 mM
4	DTT	natural abundance		5 mM
5	NaN3	natural abundance		0.02 %
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

10 3D HN(CO)CA

Instrument

Bruker Avance - 800 MHz Equipped with a 5mm cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.7, Details 10 mM Tris-HCl buffer pH 5.7, 100 mM NaCl, 5 mM DTT and 0.02 % NaN3

#	Name	Isotope labeling	Type	Concentration
1	apo TrpR	[U-100% 13C; U-100% 15N]		0.5 mM
2	Tris-HCl buffer	natural abundance		10 mM
3	NaCl	natural abundance		100 mM
4	DTT	natural abundance		5 mM
5	NaN3	natural abundance		0.02 %
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

11 3D HBHA(CO)NH

Instrument

Bruker Avance - 800 MHz Equipped with a 5mm cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.7, Details 10 mM Tris-HCl buffer pH 5.7, 100 mM NaCl, 5 mM DTT and 0.02 % NaN3

#	Name	Isotope labeling	Type	Concentration
1	apo TrpR	[U-100% 13C; U-100% 15N]		0.5 mM
2	Tris-HCl buffer	natural abundance		10 mM
3	NaCl	natural abundance		100 mM
4	DTT	natural abundance		5 mM
5	NaN3	natural abundance		0.02 %
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

12 3D HNCACB

Instrument

Bruker Avance - 800 MHz Equipped with a 5mm cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.7, Details 10 mM Tris-HCl buffer pH 5.7, 100 mM NaCl, 5 mM DTT and 0.02 % NaN3

#	Name	Isotope labeling	Type	Concentration
1	apo TrpR	[U-100% 13C; U-100% 15N]		0.5 mM
2	Tris-HCl buffer	natural abundance		10 mM
3	NaCl	natural abundance		100 mM
4	DTT	natural abundance		5 mM
5	NaN3	natural abundance		0.02 %
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

nullKeywords MD simulations, Solution NMR, apoTrpR, dynamics