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BMRB: 19185

2M7G

Structure of the Type IVa Major Pilin from the Electrically Conductive Bacterial Nanowires of Geobacter sulfurreducens

Authors

Reardon, P.N., Mueller, K.T.

Assembly

PilA

Entity

1. PilA (polymer), 61 monomers, 6572.468 Da Detail

FTLIELLIVV AIIGILAAIA IPQFSAYRVK AYNSAASSDL RNLKTALESA FADDQTYPPE S

Formula weight

6572.468 Da

Source organism

Geobacter sulfurreducens

Exptl. method

Refine. method

torsion angle dynamics, simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.4 %, Completeness: 83.6 %, Completeness (bb): 95.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.6 % (582 of 696)	85.0 % (300 of 353)	79.7 % (224 of 281)	93.5 % (58 of 62)
Backbone	95.8 % (345 of 360)	96.7 % (116 of 120)	94.5 % (172 of 182)	98.3 % (57 of 58)
Sidechain	74.7 % (296 of 396)	79.0 % (184 of 233)	69.8 % (111 of 159)	25.0 % (1 of 4)
Aromatic	0.0 % (0 of 54)	0.0 % (0 of 27)	0.0 % (0 of 27)
Methyl	88.5 % (85 of 96)	95.8 % (46 of 48)	81.3 % (39 of 48)

1. PilA

FTLIELLIVV AIIGILAAIA IPQFSAYRVK AYNSAASSDL RNLKTALESA FADDQTYPPE S

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	PilA	[U-13C; U-15N]		1 mM
2	DHPC	[U-2H]		200 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

LACS Plot; CA

Referencing offset: 0.05 ppm, Outliers: 3 Detail

LACS Plot; CB

Referencing offset: 0.05 ppm, Outliers: 3 Detail

LACS Plot; HA

Referencing offset: -0.01 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: 0.22 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 18 models in PDB: 2M7G, Strand ID: A Detail

Release date

2013-10-16

Citation

Structure of the type IVa major pilin from the electrically conductive bacterial nanowires of Geobacter sulfurreducens
Reardon, P.N., Mueller, K.T.
J. Biol. Chem. (2013), 288, 29260-29266, PubMed 23965997 , DOI 10.1074/jbc.M113.498527 , Abstract

Related entities 1. PilA, : 1 : 2 : 55 entities Detail

Experiments performed 8 experiments Detail

1 3D HNCACB

Instrument

Varian VNMRs - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	PilA	[U-13C; U-15N]		1 mM
2	DHPC	[U-2H]		200 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

2 3D HNCO

Instrument

Varian VNMRs - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	PilA	[U-13C; U-15N]		1 mM
2	DHPC	[U-2H]		200 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

3 3D HNCA

Instrument

Varian VNMRs - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	PilA	[U-13C; U-15N]		1 mM
2	DHPC	[U-2H]		200 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

4 3D CBCA(CO)NH

Instrument

Varian VNMRs - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	PilA	[U-13C; U-15N]		1 mM
2	DHPC	[U-2H]		200 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

5 3D HNHA

Instrument

Varian VNMRs - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	PilA	[U-13C; U-15N]		1 mM
2	DHPC	[U-2H]		200 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

6 3D HCCH-TOCSY

Instrument

Varian VNMRs - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	PilA	[U-13C; U-15N]		1 mM
2	DHPC	[U-2H]		200 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

7 3D 1H-15N NOESY

Instrument

Varian VNMRs - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	PilA	[U-13C; U-15N]		1 mM
2	DHPC	[U-2H]		200 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

8 3D 1H-13C NOESY aliphatic

Instrument

Varian VNMRs - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	PilA	[U-13C; U-15N]		1 mM
2	DHPC	[U-2H]		200 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_19185_2m7g.nef
Input source #2: Coordindates	2m7g.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-
FTLIELLIVVAIIGILAAIAIPQFSAYRVKAYNSAASSDLRNLKTALESAFADDQTYPPES
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FTLIELLIVVAIIGILAAIAIPQFSAYRVKAYNSAASSDLRNLKTALESAFADDQTYPPES

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	61	0	0	100.0

Content subtype: combined_19185_2m7g.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	583		98.4 (chain: A, length: 61)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	1027 (1)	noe	98.4 (chain: A, length: 61)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	27 (1)	hbond	62.3 (chain: A, length: 61)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_5	OK	104 (104)	.	95.1 (chain: A, length: 61)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 61, Sequence coverage: 98.4%
- Total number of assignments
  - ¹H chemical shifts: 304
  - ¹³C chemical shifts: 221
  - ¹⁵N chemical shifts: 58
- 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: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 61, Sequence coverage: 98.4%
- Total number of restraints: 1027
- Weight of restraints: 1.0 (1027)
- Potential type of restraints: square-well-parabolic (1027)
- Range of distance target values: 1.38, 3.0 (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
- Saveframe: CNS/XPLOR_distance_constraints_4
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 61, Sequence coverage: 62.3%
  - Total number of restraints: 27
  - Weight of restraints: 1.0 (27)
  - Potential type of restraints: square-well-parabolic (27)
  - Range of distance target values: 3.05, 3.05 (Å)
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_5
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 61, Sequence coverage: 95.1%
- Total number of restraints: 104
- Total number of restraints per polymer type: 104
- Weight of restraints: 1.0 (104)
- Potential type of restraints: square-well-parabolic (104)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords bacterial nanowire, PilA, pilin, type IVa