BMRBj - BMREntryMaster

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BMRB: 15459

2JWK

TolR

Authors

Parsons, L.M., Bax, A.

Assembly

TolR dimer

Entity

1. TolR dimer (polymer, Thiol state: not present), 74 monomers, 7998.077 × 2 Da Detail

GSVPVILEVA GIGKYAISIG GERQEGLTEE MVTQLSRQEF DKDNNTLFLV GGAKEVPYEE VIKALNLLHL AGIK

Total weight

15996.154 Da

Max. entity weight

7998.077 Da

Source organism

Haemophilus influenzae

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 95.1 %, Completeness (bb): 97.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	95.1 % (807 of 849)	95.2 % (418 of 439)	94.0 % (312 of 332)	98.7 % (77 of 78)
Backbone	97.3 % (428 of 440)	96.8 % (150 of 155)	97.2 % (207 of 213)	98.6 % (71 of 72)
Sidechain	93.7 % (444 of 474)	94.4 % (268 of 284)	92.4 % (170 of 184)	100.0 % (6 of 6)
Aromatic	65.0 % (26 of 40)	90.0 % (18 of 20)	40.0 % (8 of 20)
Methyl	92.3 % (96 of 104)	88.5 % (46 of 52)	96.2 % (50 of 52)

1. TolR

GSVPVILEVA GIGKYAISIG GERQEGLTEE MVTQLSRQEF DKDNNTLFLV GGAKEVPYEE VIKALNLLHL AGIK

Show sample condition

Sample

Pressure 1 atm, Temperature 303 K, pH 6.7

#	Name	Isotope labeling	Type	Concentration
1	TolR	[U-99% 13C; U-99% 15N]		0.5 ~ 1.0 mM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		50.0 ~ 100.0 mM
4	EDTA	natural abundance		0.05 mM
5	D2O	natural abundance		5.0 ~ 10.0 %

LACS Plot; CA

Referencing offset: -0.17 ppm, Outliers: 3 Detail

LACS Plot; CB

Referencing offset: -0.17 ppm, Outliers: 3 Detail

LACS Plot; HA

Referencing offset: -0.06 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: -0.16 ppm, Outliers: 2 Detail

Release date

2008-06-24

Citation

The periplasmic domain of TolR from Haemophilus influenzae forms a dimer with a large hydrophobic groove: NMR solution structure and comparison to SAXS data
Parsons, L.M., Grishaev, A., Bax, A.
Biochemistry (2008), 47, 3131-3142, PubMed 18269247 , DOI 10.1021/bi702283x , Abstract

Related entities 1. TolR dimer, : 1 : 1 : 1 : 4 entities Detail

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 303 K, pH 6.7

#	Name	Isotope labeling	Type	Concentration
1	TolR	[U-99% 13C; U-99% 15N]		0.5 ~ 1.0 mM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		50.0 ~ 100.0 mM
4	EDTA	natural abundance		0.05 mM
5	D2O	natural abundance		5.0 ~ 10.0 %

2 2D 1H-13C HSQC

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 303 K, pH 6.7

#	Name	Isotope labeling	Type	Concentration
1	TolR	[U-99% 13C; U-99% 15N]		0.5 ~ 1.0 mM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		50.0 ~ 100.0 mM
4	EDTA	natural abundance		0.05 mM
5	D2O	natural abundance		5.0 ~ 10.0 %

3 3D CBCA(CO)NH

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 303 K, pH 6.7

#	Name	Isotope labeling	Type	Concentration
1	TolR	[U-99% 13C; U-99% 15N]		0.5 ~ 1.0 mM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		50.0 ~ 100.0 mM
4	EDTA	natural abundance		0.05 mM
5	D2O	natural abundance		5.0 ~ 10.0 %

4 3D C(CO)NH

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 303 K, pH 6.7

#	Name	Isotope labeling	Type	Concentration
1	TolR	[U-99% 13C; U-99% 15N]		0.5 ~ 1.0 mM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		50.0 ~ 100.0 mM
4	EDTA	natural abundance		0.05 mM
5	D2O	natural abundance		5.0 ~ 10.0 %

5 3D HNCO

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 303 K, pH 6.7

#	Name	Isotope labeling	Type	Concentration
1	TolR	[U-99% 13C; U-99% 15N]		0.5 ~ 1.0 mM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		50.0 ~ 100.0 mM
4	EDTA	natural abundance		0.05 mM
5	D2O	natural abundance		5.0 ~ 10.0 %

6 3D HNCACB

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 303 K, pH 6.7

#	Name	Isotope labeling	Type	Concentration
1	TolR	[U-99% 13C; U-99% 15N]		0.5 ~ 1.0 mM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		50.0 ~ 100.0 mM
4	EDTA	natural abundance		0.05 mM
5	D2O	natural abundance		5.0 ~ 10.0 %

7 3D 1H-15N NOESY

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 303 K, pH 6.7

#	Name	Isotope labeling	Type	Concentration
1	TolR	[U-99% 13C; U-99% 15N]		0.5 ~ 1.0 mM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		50.0 ~ 100.0 mM
4	EDTA	natural abundance		0.05 mM
5	D2O	natural abundance		5.0 ~ 10.0 %

8 3D H(CCO)NH

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 303 K, pH 6.7

#	Name	Isotope labeling	Type	Concentration
1	TolR	[U-99% 13C; U-99% 15N]		0.5 ~ 1.0 mM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		50.0 ~ 100.0 mM
4	EDTA	natural abundance		0.05 mM
5	D2O	natural abundance		5.0 ~ 10.0 %

9 3D 1H-13C NOESY

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Pressure 1 atm, Temperature 303 K, pH 6.7

#	Name	Isotope labeling	Type	Concentration
1	TolR	[U-99% 13C; U-99% 15N]		0.5 ~ 1.0 mM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		50.0 ~ 100.0 mM
4	EDTA	natural abundance		0.05 mM
5	D2O	natural abundance		5.0 ~ 10.0 %

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr15459_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: bmr15459_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	OK	915		100.0 (chain: 1, length: 74)
1	Chemical shift references	chemical_shift_reference_1	Warning	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 74, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 526
  - ¹³C chemical shifts: 312
  - ¹⁵N chemical shifts: 77
- 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

Keywords membrane, pal/tol, tol/pal, TolR