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BMRB: 34052

5M1U

Solution structure of CsgF in DHPC micelles

Authors

Spehr, J., Schubeis, T., Ahmed, M., Ritter, C.

Assembly

Curli production assembly/transport component CsgF

Entity

1. Curli production assembly/transport component CsgF (polymer, Thiol state: not present), 127 monomers, 13934.02 Da Detail

MAGTMTFQFR NPNFGGNPNN GAFLLNSAQA QNSYKDPSYN DDFGIETPSA LDNFTQAIQS QILGGLLSNI NTGKPGRMVT NDYIVDIANR DGQLQLNVTD RKTGQTSTIQ VSGLQNNSTD FHHHHHH

Formula weight

13934.02 Da

Source organism

Escherichia coli K-12

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 92.9 %, Completeness: 79.1 %, Completeness (bb): 89.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	79.1 % (1131 of 1429)	77.3 % (572 of 740)	80.6 % (435 of 540)	83.2 % (124 of 149)
Backbone	89.0 % (669 of 752)	87.0 % (227 of 261)	88.9 % (328 of 369)	93.4 % (114 of 122)
Sidechain	71.6 % (567 of 792)	72.0 % (345 of 479)	74.1 % (212 of 286)	37.0 % (10 of 27)
Aromatic	16.9 % (20 of 118)	18.6 % (11 of 59)	15.3 % (9 of 59)
Methyl	88.8 % (103 of 116)	89.7 % (52 of 58)	87.9 % (51 of 58)

1. entity 1

MAGTMTFQFR NPNFGGNPNN GAFLLNSAQA QNSYKDPSYN DDFGIETPSA LDNFTQAIQS QILGGLLSNI NTGKPGRMVT NDYIVDIANR DGQLQLNVTD RKTGQTSTIQ VSGLQNNSTD FHHHHHH

Show sample condition

Sample

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsgF	[U-13C; U-15N]		400 uM
2	potassium phosphate	natural abundance		50 mM
3	DHPC	natural abundance		100 mM
4	NaN3	natural abundance		0.05 %

LACS Plot; CA

Referencing offset: -0.4 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: -0.4 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: -0.11 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: -0.08 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 5M1U, Strand ID: A Detail

Release date

2017-10-01

Citation

Structural and functional characterization of the Curli adaptor protein CsgF
Schubeis, T., Spehr, J., Viereck, J., Kopping, L., Nagaraj, M., Ahmed, M., Ritter, C.
FEBS Lett. (2018), 592, 1020-1029, PubMed 29427517 , DOI 10.1002/1873-3468.13002 , Abstract

Related entities 1. Curli production assembly/transport component CsgF, : 8 : 1 entities Detail

Experiments performed 15 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsgF	[U-13C; U-15N]		400 uM
2	potassium phosphate	natural abundance		50 mM
3	DHPC	natural abundance		100 mM
4	NaN3	natural abundance		0.05 %

2 3D HNCO

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsgF	[U-13C; U-15N]		400 uM
2	potassium phosphate	natural abundance		50 mM
3	DHPC	natural abundance		100 mM
4	NaN3	natural abundance		0.05 %

3 3D HN(CA)CO

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsgF	[U-13C; U-15N]		400 uM
2	potassium phosphate	natural abundance		50 mM
3	DHPC	natural abundance		100 mM
4	NaN3	natural abundance		0.05 %

4 3D CBCA(CO)NH

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsgF	[U-13C; U-15N]		400 uM
2	potassium phosphate	natural abundance		50 mM
3	DHPC	natural abundance		100 mM
4	NaN3	natural abundance		0.05 %

5 3D HNCACB

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsgF	[U-13C; U-15N]		400 uM
2	potassium phosphate	natural abundance		50 mM
3	DHPC	natural abundance		100 mM
4	NaN3	natural abundance		0.05 %

6 3D HCC(CO)NH

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsgF	[U-13C; U-15N]		400 uM
2	potassium phosphate	natural abundance		50 mM
3	DHPC	natural abundance		100 mM
4	NaN3	natural abundance		0.05 %

7 3D 1H-13C NOESY aliphatic

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsgF	[U-13C; U-15N]		400 uM
2	potassium phosphate	natural abundance		50 mM
3	DHPC	natural abundance		100 mM
4	NaN3	natural abundance		0.05 %

8 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsgF	[U-13C; U-15N]		400 uM
2	potassium phosphate	natural abundance		50 mM
3	DHPC	natural abundance		100 mM
4	NaN3	natural abundance		0.05 %

9 3D 1H-15N TOCSY

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsgF	[U-13C; U-15N]		400 uM
2	potassium phosphate	natural abundance		50 mM
3	DHPC	natural abundance		100 mM
4	NaN3	natural abundance		0.05 %

10 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsgF	[U-13C; U-15N]		400 uM
2	potassium phosphate	natural abundance		50 mM
3	DHPC	natural abundance		100 mM
4	NaN3	natural abundance		0.05 %

11 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsgF	[U-13C; U-15N]		400 uM
2	potassium phosphate	natural abundance		50 mM
3	DHPC	natural abundance		100 mM
4	NaN3	natural abundance		0.05 %

12 3D 1H-13C NOESY aliphatic

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsgF	[U-13C; U-15N]		400 uM
2	potassium phosphate	natural abundance		50 mM
3	DHPC	natural abundance		100 mM
4	NaN3	natural abundance		0.05 %

13 3D 1H-13C NOESY aromatic

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsgF	[U-13C; U-15N]		400 uM
2	potassium phosphate	natural abundance		50 mM
3	DHPC	natural abundance		100 mM
4	NaN3	natural abundance		0.05 %

14 2D 1H-13C HSQC aromatic

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsgF	[U-13C; U-15N]		400 uM
2	potassium phosphate	natural abundance		50 mM
3	DHPC	natural abundance		100 mM
4	NaN3	natural abundance		0.05 %

15 3D HCCH-TOCSY

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsgF	[U-13C; U-15N]		400 uM
2	potassium phosphate	natural abundance		50 mM
3	DHPC	natural abundance		100 mM
4	NaN3	natural abundance		0.05 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_34052_5m1u.nef
Input source #2: Coordindates	5m1u.cif
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

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
MAGTMTFQFRNPNFGGNPNNGAFLLNSAQAQNSYKDPSYNDDFGIETPSALDNFTQAIQSQILGGLLSNINTGKPGRMVTNDYIVDIANRDGQLQLNVTD
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MAGTMTFQFRNPNFGGNPNNGAFLLNSAQAQNSYKDPSYNDDFGIETPSALDNFTQAIQSQILGGLLSNINTGKPGRMVTNDYIVDIANRDGQLQLNVTD

-------110-------120-------
RKTGQTSTIQVSGLQNNSTDFHHHHHH
|||||||||||||||||||||||||||
RKTGQTSTIQVSGLQNNSTDFHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	127	0	0	100.0

Content subtype: combined_34052_5m1u.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1115		92.1 (chain: A, length: 127)
1	Distance restraints	DYANA/DIANA_distance_constraints_3	OK	1278 (1)	noe	86.6 (chain: A, length: 127)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_2	OK	515 (515)	.	100.0 (chain: A, length: 127)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 127, Sequence coverage: 92.1%
- Total number of assignments
  - ¹H chemical shifts: 565
  - ¹³C chemical shifts: 428
  - ¹⁵N chemical shifts: 122
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_3
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 127, Sequence coverage: 86.6%
- Total number of restraints: 1266
- Weight of restraints: 1.0 (1266)
- Potential type of restraints: upper-bound-parabolic (1266)
- Range of distance target values: 2.4, 5.5 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 127, Sequence coverage: 100.0%
- Total number of restraints: 515
- Total number of restraints per polymer type: 515
- Weight of restraints: 1.0 (515)
- Potential type of restraints: square-well-parabolic (515)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Curli, Intrinsically disordered protein, Type VIII secretion system, transport protein