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BMRB: 50711

8C3K

1H, 13C, and 15N chemical shift assignments of the N-terminal fragment of PaaR2 regulator encoded on the cryptic prophage CP933-P in Escherichia coli O157:H7

Authors

Prolic-Kalinsek, M., Loris, R., Volkov, A.N.

Assembly

PaaR2

Entity

1. PaaR2 (polymer, Thiol state: not present), 74 monomers, 8764.818 Da Detail

MQKKEIRRLR LKEWFKDKTL PPKEKSYLSQ LMSGRASFGE KAARRIEQTY GMPEGYLDAE YAEQPGSSHH HHHH

Formula weight

8764.818 Da

Source organism

Escherichia coli

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 89.2 %, Completeness: 79.0 %, Completeness (bb): 84.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	79.0 % (722 of 914)	76.9 % (373 of 485)	81.6 % (284 of 348)	80.2 % (65 of 81)
Backbone	84.6 % (369 of 436)	81.9 % (122 of 149)	86.6 % (188 of 217)	84.3 % (59 of 70)
Sidechain	75.3 % (412 of 547)	74.7 % (251 of 336)	77.5 % (155 of 200)	54.5 % (6 of 11)
Aromatic	52.3 % (46 of 88)	52.3 % (23 of 44)	51.2 % (22 of 43)	100.0 % (1 of 1)
Methyl	100.0 % (46 of 46)	100.0 % (23 of 23)	100.0 % (23 of 23)

1. entity 1

MQKKEIRRLR LKEWFKDKTL PPKEKSYLSQ LMSGRASFGE KAARRIEQTY GMPEGYLDAE YAEQPGSSHH HHHH

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	PaaR2 N-terminal domain (residues 1-68)	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	D2O	[U-100% 2H]		10 %

Release date

2021-01-16

Citation

1H, 13C, and 15N chemical shift assignments of the N-terminal fragment of PaaR2 regulator encoded on the cryptic prophage CP933-P in Escherichia coli O157:H7
Prolic-Kalinsek, M., Volkov, A.N., Loris, R.
n/a

Related entities 1. PaaR2, : 1 : 1 : 2 entities Detail

Experiments performed 15 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	PaaR2 N-terminal domain (residues 1-68)	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	D2O	[U-100% 2H]		10 %

2 3D HNCACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	PaaR2 N-terminal domain (residues 1-68)	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	D2O	[U-100% 2H]		10 %

3 3D HN(CO)CACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	PaaR2 N-terminal domain (residues 1-68)	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	D2O	[U-100% 2H]		10 %

4 3D HNCO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	PaaR2 N-terminal domain (residues 1-68)	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	D2O	[U-100% 2H]		10 %

5 3D HN(CA)CO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	PaaR2 N-terminal domain (residues 1-68)	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	D2O	[U-100% 2H]		10 %

6 3D HBHA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	PaaR2 N-terminal domain (residues 1-68)	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	D2O	[U-100% 2H]		10 %

7 3D (H)CCH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	PaaR2 N-terminal domain (residues 1-68)	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	D2O	[U-100% 2H]		10 %

8 3D H(C)CH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	PaaR2 N-terminal domain (residues 1-68)	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	D2O	[U-100% 2H]		10 %

9 2D 1H-13C HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	PaaR2 N-terminal domain (residues 1-68)	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	D2O	[U-100% 2H]		10 %

10 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	PaaR2 N-terminal domain (residues 1-68)	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	D2O	[U-100% 2H]		10 %

11 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	PaaR2 N-terminal domain (residues 1-68)	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	D2O	[U-100% 2H]		10 %

12 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	PaaR2 N-terminal domain (residues 1-68)	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	D2O	[U-100% 2H]		10 %

13 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	PaaR2 N-terminal domain (residues 1-68)	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	D2O	[U-100% 2H]		10 %

14 2D (HB)CB(CGCD)HD

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	PaaR2 N-terminal domain (residues 1-68)	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	D2O	[U-100% 2H]		10 %

15 2D (HB)CB(CGCDCE)HE

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	PaaR2 N-terminal domain (residues 1-68)	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	D2O	[U-100% 2H]		10 %

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr50711_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: bmr50711_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	744		87.8 (chain: 1, length: 74)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 74, Sequence coverage: 87.8%
- Total number of assignments
  - ¹H chemical shifts: 407
  - ¹³C chemical shifts: 272
  - ¹⁵N chemical shifts: 65
- 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