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BMRB: 27990

6SFT

1H, 13C and 15N assignments of apo ARR_CleD. ARR_CleD is an arginine rich peptide that binds the second messenger c-di-GMP

Authors

Habazettl, J., Hee, C., Schmutz, C., Schirmer, T., Jenal, U., Grzesiek, S.

Assembly

ARR CleD

Entity

1. ARR CleD (polymer, Thiol state: not present), 36 monomers, 4164.603 Da Detail

SKPREWVEAV AYVGPDRRRF NSADYKGPRK RKADAS

Formula weight

4164.603 Da

Source organism

Caulobacter vibrioides NA1000

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 91.7 %, Completeness: 54.1 %, Completeness (bb): 80.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	54.1 % (233 of 431)	49.1 % (112 of 228)	55.6 % (90 of 162)	75.6 % (31 of 41)
Backbone	80.5 % (169 of 210)	69.0 % (49 of 71)	84.9 % (90 of 106)	90.9 % (30 of 33)
Sidechain	36.5 % (93 of 255)	40.1 % (63 of 157)	32.2 % (29 of 90)	12.5 % (1 of 8)
Aromatic	42.1 % (16 of 38)	78.9 % (15 of 19)	0.0 % (0 of 18)	100.0 % (1 of 1)
Methyl	68.2 % (15 of 22)	90.9 % (10 of 11)	45.5 % (5 of 11)

1. protein ARR CleD

SKPREWVEAV AYVGPDRRRF NSADYKGPRK RKADAS

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	protein ARS3100	[U-99% 15N]		1 mM
2	sodium chloride	natural abundance		100 mM
3	sodium phosphate	natural abundance		20 mM
4	magnesium chloride	natural abundance		2 mM
5	sodium azide	natural abundance		0.02 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
6	protein ARS3100	[U-99% 13C; U-99% 15N]		0.9 mM
7	sodium chloride	natural abundance		100 mM
8	sodium phosphate	natural abundance		20 mM
9	magnesium chloride	natural abundance		2 mM
10	sodium azide	natural abundance		0.02 %

Release date

2019-07-29

Citation

Intercepting second-messenger signaling by rationally designed peptides sequestering c-di-GMP
Hee, C.S., Habazettl, J., Schmutz, C., Schirmer, T., Jenal, U., Grzesiek, S.
Proc. Natl. Acad. Sci. U. S. A. (2020), 117, 17211-17220, PubMed 32611811 , DOI 10.1073/pnas.2001232117 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 50001 released on 2019-08-20
Title Solution structure of protein ARR_CleD in complex with c-di-GMP

Related entities 1. ARR CleD, : 1 : 2 entities Detail

Experiments performed 6 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	protein ARS3100	[U-99% 15N]		1 mM
2	sodium chloride	natural abundance		100 mM
3	sodium phosphate	natural abundance		20 mM
4	magnesium chloride	natural abundance		2 mM
5	sodium azide	natural abundance		0.02 %

2 3D 1H-15N NOESY

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	protein ARS3100	[U-99% 15N]		1 mM
2	sodium chloride	natural abundance		100 mM
3	sodium phosphate	natural abundance		20 mM
4	magnesium chloride	natural abundance		2 mM
5	sodium azide	natural abundance		0.02 %

3 3D HNCA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
6	protein ARS3100	[U-99% 13C; U-99% 15N]		0.9 mM
7	sodium chloride	natural abundance		100 mM
8	sodium phosphate	natural abundance		20 mM
9	magnesium chloride	natural abundance		2 mM
10	sodium azide	natural abundance		0.02 %

4 3D HNCO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
6	protein ARS3100	[U-99% 13C; U-99% 15N]		0.9 mM
7	sodium chloride	natural abundance		100 mM
8	sodium phosphate	natural abundance		20 mM
9	magnesium chloride	natural abundance		2 mM
10	sodium azide	natural abundance		0.02 %

5 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
6	protein ARS3100	[U-99% 13C; U-99% 15N]		0.9 mM
7	sodium chloride	natural abundance		100 mM
8	sodium phosphate	natural abundance		20 mM
9	magnesium chloride	natural abundance		2 mM
10	sodium azide	natural abundance		0.02 %

6 2D 1H-1H NOESY

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	protein ARS3100	[U-99% 15N]		1 mM
2	sodium chloride	natural abundance		100 mM
3	sodium phosphate	natural abundance		20 mM
4	magnesium chloride	natural abundance		2 mM
5	sodium azide	natural abundance		0.02 %

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr27990_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	OK

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr27990_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	OK	261		91.7 (chain: 1, length: 36)
1	Chemical shift references	chemical_shift_reference_1	OK	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: 36, Sequence coverage: 91.7%
- Total number of assignments
  - ¹³C chemical shifts: 93
  - ¹H chemical shifts: 137
  - ¹⁵N chemical shifts: 31
- 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 biofilm, c-di-GMP, dynamics, solution structure