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BMRB: 18707

2LY3

Solution structure of TamA POTRA domain I

Authors

Headey, S., Belousoff, M., Lithgow, T.

Assembly

TamA POTRA domain I

Entity

1. TamA POTRA domain I (polymer, Thiol state: not present), 89 monomers, 10137.37 Da Detail

ANVRLQVEGL SGQLEKNVRA QLSTIESDEV TPDRRFRARV DDAIREGLKA LGYYQPTIEF DLRPPPKKGR QVLIAKVTPG VLEHHHHHH

Formula weight

10137.37 Da

Source organism

Escherichia coli

Exptl. method

Refine. method

torsion angle dynamics, DGSA-distance geometry simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 94.4 %, Completeness: 82.3 %, Completeness (bb): 78.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	82.3 % (863 of 1049)	88.8 % (490 of 552)	72.2 % (294 of 407)	87.8 % (79 of 90)
Backbone	78.9 % (412 of 522)	92.1 % (164 of 178)	65.5 % (171 of 261)	92.8 % (77 of 83)
Sidechain	86.7 % (529 of 610)	87.2 % (326 of 374)	87.8 % (201 of 229)	28.6 % (2 of 7)
Aromatic	46.7 % (28 of 60)	60.0 % (18 of 30)	33.3 % (10 of 30)
Methyl	99.0 % (103 of 104)	98.1 % (51 of 52)	100.0 % (52 of 52)

1. entity

ANVRLQVEGL SGQLEKNVRA QLSTIESDEV TPDRRFRARV DDAIREGLKA LGYYQPTIEF DLRPPPKKGR QVLIAKVTPG VLEHHHHHH

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 6.4

#	Name	Isotope labeling	Type	Concentration
1	TamA domain I	[U-99% 13C; U-99% 15N]		1.8 (±0.1) mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

LACS Plot; CA

Referencing offset: -0.03 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: -0.03 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: 0.11 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 10 models in PDB: 2LY3, Strand ID: 1 Detail

Release date

2014-03-09

Citation

The C-terminal beta-signal-like motif of TamB facilitates efficient autotransporter secretion
Selkrig, J., Headey, S., Belousoff, M., Celik, N., Phan, M., Schembri, M., Scanlon, M., Lithgow, T.
Not known

Related entities 1. TamA POTRA domain I, : 1 : 5 : 4 entities Detail

Experiments performed 15 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz Bio21

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 6.4

#	Name	Isotope labeling	Type	Concentration
1	TamA domain I	[U-99% 13C; U-99% 15N]		1.8 (±0.1) mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 800 MHz Bio21

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 6.4

#	Name	Isotope labeling	Type	Concentration
1	TamA domain I	[U-99% 13C; U-99% 15N]		1.8 (±0.1) mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

3 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance - 800 MHz Bio21

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 6.4

#	Name	Isotope labeling	Type	Concentration
1	TamA domain I	[U-99% 13C; U-99% 15N]		1.8 (±0.1) mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

4 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz Clayton

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 6.4

#	Name	Isotope labeling	Type	Concentration
1	TamA domain I	[U-99% 13C; U-99% 15N]		1.8 (±0.1) mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

5 3D HNCO

Instrument

Bruker Avance - 600 MHz Clayton

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 6.4

#	Name	Isotope labeling	Type	Concentration
1	TamA domain I	[U-99% 13C; U-99% 15N]		1.8 (±0.1) mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

6 3D HNCACB

Instrument

Bruker Avance - 600 MHz Clayton

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 6.4

#	Name	Isotope labeling	Type	Concentration
1	TamA domain I	[U-99% 13C; U-99% 15N]		1.8 (±0.1) mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

7 3D HBHA(CO)NH

Instrument

Bruker Avance - 600 MHz Clayton

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 6.4

#	Name	Isotope labeling	Type	Concentration
1	TamA domain I	[U-99% 13C; U-99% 15N]		1.8 (±0.1) mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

8 3D H(CCCO)NH

Instrument

Bruker Avance - 600 MHz Clayton

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 6.4

#	Name	Isotope labeling	Type	Concentration
1	TamA domain I	[U-99% 13C; U-99% 15N]		1.8 (±0.1) mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

9 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz Bio21

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 6.4

#	Name	Isotope labeling	Type	Concentration
1	TamA domain I	[U-99% 13C; U-99% 15N]		1.8 (±0.1) mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

10 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 800 MHz Bio21

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 6.4

#	Name	Isotope labeling	Type	Concentration
1	TamA domain I	[U-99% 13C; U-99% 15N]		1.8 (±0.1) mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

11 3D (H)C(CCO)NH

Instrument

Bruker Avance - 600 MHz Clayton

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 6.4

#	Name	Isotope labeling	Type	Concentration
1	TamA domain I	[U-99% 13C; U-99% 15N]		1.8 (±0.1) mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

12 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 800 MHz Bio21

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 6.4

#	Name	Isotope labeling	Type	Concentration
1	TamA domain I	[U-99% 13C; U-99% 15N]		1.8 (±0.1) mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

13 2D (HB)CB(CGCD)HD

Instrument

Bruker Avance - 600 MHz Clayton

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 6.4

#	Name	Isotope labeling	Type	Concentration
1	TamA domain I	[U-99% 13C; U-99% 15N]		1.8 (±0.1) mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

14 2D (HB)CB(CGCDCE)HE

Instrument

Bruker Avance - 600 MHz Clayton

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 6.4

#	Name	Isotope labeling	Type	Concentration
1	TamA domain I	[U-99% 13C; U-99% 15N]		1.8 (±0.1) mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

15 3D HN(CA)CO

Instrument

Bruker Avance - 600 MHz Clayton

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 K, pH 6.4

#	Name	Isotope labeling	Type	Concentration
1	TamA domain I	[U-99% 13C; U-99% 15N]		1.8 (±0.1) mM
2	H2O	natural abundance		90 %
3	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_18707_2ly3.nef
Input source #2: Coordindates	2ly3.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): 1 vs Auth_asym_ID (model): 1

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
1	1	89	0	0	100.0

Content subtype: combined_18707_2ly3.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	849		93.3 (chain: 1, length: 89)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1561 (1)	noe	93.3 (chain: 1, length: 89)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	64 (1)	hbond	47.2 (chain: 1, length: 89)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	143 (143)	.	92.1 (chain: 1, length: 89)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 89, Sequence coverage: 93.3%
- Total number of assignments
  - ¹H chemical shifts: 489
  - ¹³C chemical shifts: 283
  - ¹⁵N chemical shifts: 77
- 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

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 89, Sequence coverage: 93.3%
- Total number of restraints: 1561
- Weight of restraints: 1.0 (1561)
- Potential type of restraints: square-well-parabolic (1561)
- Range of distance target values: 2.1, 3.7 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: 1
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_3
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: 1, Chain length: 89, Sequence coverage: 47.2%
  - Total number of restraints: 64
  - Weight of restraints: 1.0 (64)
  - Potential type of restraints: square-well-parabolic (64)
  - Range of distance target values: 1.9, 2.75 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: 1
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 89, Sequence coverage: 92.1%
- Total number of restraints: 143
- Total number of restraints per polymer type: 143
- Weight of restraints: 1.0 (143)
- Potential type of restraints: square-well-parabolic (143)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: 1

Keywords autotransporter secretion, POTRA, TAM, TamA