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BMRB: 19053

2M5G

Solution structure of FimA wt

Authors

Walczak, M.J., Puorger, C., Glockshuber, R., Wider, G.

Assembly

FimA wt

Entity

1. FimA wt (polymer), 159 monomers, 15827.16 Da Detail

AATTVNGGTV HFKGEVVNAA CAVDAGSVDQ TVQLGQVRTA SLAQEGATSS AVGFNIQLND CDTNVASKAA VAFLGTAIDA GHTNVLALQS SAAGSATNVG VQILDRTGAA LTLDGATFSS ETTLNNGTNT IPFQARYFAT GAATPGAANA DATFKVQYQ

Formula weight

15827.16 Da

Source organism

Escherichia coli

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 91.2 %, Completeness: 63.2 %, Completeness (bb): 14.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	63.2 % (506 of 800)	63.2 % (506 of 800)
Backbone	14.8 % (49 of 332)	14.8 % (49 of 332)
Sidechain	97.6 % (457 of 468)	97.6 % (457 of 468)
Aromatic	80.9 % (38 of 47)	80.9 % (38 of 47)
Methyl	99.1 % (108 of 109)	99.1 % (108 of 109)

1. FimA wt

AATTVNGGTV HFKGEVVNAA CAVDAGSVDQ TVQLGQVRTA SLAQEGATSS AVGFNIQLND CDTNVASKAA VAFLGTAIDA GHTNVLALQS SAAGSATNVG VQILDRTGAA LTLDGATFSS ETTLNNGTNT IPFQARYFAT GAATPGAANA DATFKVQYQ

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	FimA_wt	[U-99% 13C; U-99% 15N]		2 mM
2	H2O	natural abundance		90 %
3	D2O	[U-2H]		10 %

Protein Blocks Logo

Calculated from 20 models in PDB: 2M5G, Strand ID: A Detail

Release date

2013-11-10

Citation

Intramolecular donor strand complementation in the E. coli type 1 pilus subunit FimA explains the existence of FimA monomers as off-pathway products of pilus assembly that inhibit host cell apoptosis
Walczak, M.J., Puorger, C., Glockshuber, R., Wider, G.
J. Mol. Biol. (2014), 426, 542-549, PubMed 24184277 , DOI 10.1016/j.jmb.2013.10.029 , Abstract

Related entities 1. FimA wt, : 1 : 13 : 4 : 81 entities Detail

Interaction partners 1. FimA wt, : 2 interactors Detail

More details for 2 interactors identified by 1 citations

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	FimA_wt	[U-99% 13C; U-99% 15N]		2 mM
2	H2O	natural abundance		90 %
3	D2O	[U-2H]		10 %

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	FimA_wt	[U-99% 13C; U-99% 15N]		2 mM
2	H2O	natural abundance		90 %
3	D2O	[U-2H]		10 %

3 3D HNCA

Instrument

Bruker Avance - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	FimA_wt	[U-99% 13C; U-99% 15N]		2 mM
2	H2O	natural abundance		90 %
3	D2O	[U-2H]		10 %

4 3D HN(CO)CA

Instrument

Bruker Avance - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	FimA_wt	[U-99% 13C; U-99% 15N]		2 mM
2	H2O	natural abundance		90 %
3	D2O	[U-2H]		10 %

5 3D HNCACB

Instrument

Bruker Avance - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	FimA_wt	[U-99% 13C; U-99% 15N]		2 mM
2	H2O	natural abundance		90 %
3	D2O	[U-2H]		10 %

6 3D HCCH-TOCSY

Instrument

Bruker Avance - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	FimA_wt	[U-99% 13C; U-99% 15N]		2 mM
2	H2O	natural abundance		90 %
3	D2O	[U-2H]		10 %

7 3D 1H-15N TOCSY

Instrument

Bruker Avance - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	FimA_wt	[U-99% 13C; U-99% 15N]		2 mM
2	H2O	natural abundance		90 %
3	D2O	[U-2H]		10 %

8 3D 1H-15N NOESY

Instrument

Bruker Avance - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	FimA_wt	[U-99% 13C; U-99% 15N]		2 mM
2	H2O	natural abundance		90 %
3	D2O	[U-2H]		10 %

9 3D 1H-13C NOESY

Instrument

Bruker Avance - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	FimA_wt	[U-99% 13C; U-99% 15N]		2 mM
2	H2O	natural abundance		90 %
3	D2O	[U-2H]		10 %

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_19053_2m5g.nef
Input source #2: Coordindates	2m5g.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
A:21:CYS:SG	A:61:CYS:SG	unknown	unknown	2.03

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
AATTVNGGTVHFKGEVVNAACAVDAGSVDQTVQLGQVRTASLAQEGATSSAVGFNIQLNDCDTNVASKAAVAFLGTAIDAGHTNVLALQSSAAGSATNVG
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
AATTVNGGTVHFKGEVVNAACAVDAGSVDQTVQLGQVRTASLAQEGATSSAVGFNIQLNDCDTNVASKAAVAFLGTAIDAGHTNVLALQSSAAGSATNVG

-------110-------120-------130-------140-------150---------
VQILDRTGAALTLDGATFSSETTLNNGTNTIPFQARYFATGAATPGAANADATFKVQYQ
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VQILDRTGAALTLDGATFSSETTLNNGTNTIPFQARYFATGAATPGAANADATFKVQYQ

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	159	0	0	100.0

Content subtype: combined_19053_2m5g.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	1		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	454		89.3 (chain: A, length: 159)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	Warning	4739 (1)	noe	99.4 (chain: A, length: 159)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 159, Sequence coverage: 89.3%
- Total number of assignments
  - ¹H chemical shifts: 454
- Completeness of assignments
  - Entity_assemble_ID: A
- Histogram of normalized assigned chemical shifts

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 159, Sequence coverage: 99.4%
- Total number of restraints: 4727
- Weight of restraints: 1.0 (4727)
- Potential type of restraints: upper-bound-parabolic (4727)
- Range of distance target values: 2.37, 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

Keywords FimA, Pili, pilus