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BMRB: 17598

2LC4

Solution Structure of PilP from Pseudomonas aeruginosa

Authors

Howell, P., Tammam, S., Chong, P., Forman-Kay, J.D.

Assembly

Solution Structure of PilP from Pseudomonas aeruginosa

Entity

1. Solution Structure of PilP from Pseudomonas aeruginosa (polymer, Thiol state: not present), 111 monomers, 12403.85 Da Detail

DLTVRQKGNK VIKPDETRVK QFLEGFNIET FEMVGTLSNA QGTFALVKGA GGVHRVRVGD YLGRNDGKVV GISEGKIDVI EIVPDGEGNW LERPRSLTLK ERSLEHHHHH H

Formula weight

12403.85 Da

Source organism

Pseudomonas aeruginosa

Exptl. method

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.3 %, Completeness: 86.5 %, Completeness (bb): 82.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	86.5 % (1111 of 1285)	91.2 % (611 of 670)	78.7 % (392 of 498)	92.3 % (108 of 117)
Backbone	82.3 % (543 of 660)	93.1 % (217 of 233)	70.5 % (225 of 319)	93.5 % (101 of 108)
Sidechain	91.7 % (662 of 722)	90.2 % (394 of 437)	94.6 % (261 of 276)	77.8 % (7 of 9)
Aromatic	72.7 % (64 of 88)	72.7 % (32 of 44)	72.1 % (31 of 43)	100.0 % (1 of 1)
Methyl	99.2 % (125 of 126)	98.4 % (62 of 63)	100.0 % (63 of 63)

1. PilP

DLTVRQKGNK VIKPDETRVK QFLEGFNIET FEMVGTLSNA QGTFALVKGA GGVHRVRVGD YLGRNDGKVV GISEGKIDVI EIVPDGEGNW LERPRSLTLK ERSLEHHHHH H

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	sodium chloride	natural abundance		150 mM
2	TRIS	natural abundance		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

LACS Plot; CA

Referencing offset: 0.13 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: 0.13 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: -0.08 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2LC4, Strand ID: A Detail

Release date

2011-12-19

Citation

Characterization of the PilN, PilO and PilP type IVa pilus subcomplex
Tammam, S., Sampaleanu, L., Koo, J., Sundaram, P., Ayers, M., Chong, P., Forman-Kay, J.D., Burrows, L.L., Howell, P.
Mol. Microbiol. (2011), 82, 1496-1514, PubMed 22053789 , DOI 10.1111/j.1365-2958.2011.07903.x , Abstract

Related entities 1. Solution Structure of PilP from Pseudomonas aeruginosa, : 1 : 2 entities Detail

Experiments performed 8 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 500 MHz Pulse Field Gradient

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	sodium chloride	natural abundance		150 mM
2	TRIS	natural abundance		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

2 3D HNCACB

Instrument

Varian INOVA - 500 MHz Pulse Field Gradient

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	sodium chloride	natural abundance		150 mM
2	TRIS	natural abundance		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

3 3D CBCA(CO)NH

Instrument

Varian INOVA - 500 MHz Pulse Field Gradient

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	sodium chloride	natural abundance		150 mM
2	TRIS	natural abundance		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

4 3D HCC-TOCSY

Instrument

Varian INOVA - 500 MHz Pulse Field Gradient

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	sodium chloride	natural abundance		150 mM
2	TRIS	natural abundance		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

5 3D CCC-TOCSY

Instrument

Varian INOVA - 500 MHz Pulse Field Gradient

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	sodium chloride	natural abundance		150 mM
2	TRIS	natural abundance		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

6 2D 1H-13C HSQC aliphatic

Instrument

Varian INOVA - 500 MHz Pulse Field Gradient

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	sodium chloride	natural abundance		150 mM
2	TRIS	natural abundance		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

7 3D 1H-15N NOESY

Instrument

Varian INOVA - 500 MHz Pulse Field Gradient

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	sodium chloride	natural abundance		150 mM
2	TRIS	natural abundance		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

8 3D 1H-13C NOESY

Instrument

Varian INOVA - 500 MHz Pulse Field Gradient

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	sodium chloride	natural abundance		150 mM
2	TRIS	natural abundance		20 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_17598_2lc4.nef
Input source #2: Coordindates	2lc4.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
DLTVRQKGNKVIKPDETRVKQFLEGFNIETFEMVGTLSNAQGTFALVKGAGGVHRVRVGDYLGRNDGKVVGISEGKIDVIEIVPDGEGNWLERPRSLTLK
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DLTVRQKGNKVIKPDETRVKQFLEGFNIETFEMVGTLSNAQGTFALVKGAGGVHRVRVGDYLGRNDGKVVGISEGKIDVIEIVPDGEGNWLERPRSLTLK

-------110-
ERSLEHHHHHH
|||||||||||
ERSLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	111	0	0	100.0

Content subtype: combined_17598_2lc4.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1070		93.7 (chain: A, length: 111)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	1791 (1)	noe	89.2 (chain: A, length: 111)
2	Distance restraints	DYANA/DIANA_distance_constraints_3	OK	70 (1)	hbond	36.0 (chain: A, length: 111)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_5	OK	480 (480)	.	82.0 (chain: A, length: 111)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 111, Sequence coverage: 93.7%
- Total number of assignments
  - ¹H chemical shifts: 605
  - ¹³C chemical shifts: 360
  - ¹⁵N chemical shifts: 105
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- Tautomeric state of HIS
- 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_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 111, Sequence coverage: 89.2%
- Total number of restraints: 1791
- Weight of restraints: 1.0 (1791)
- Potential type of restraints: upper-bound-parabolic (1791)
- Range of distance target values: 2.52, 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
- Saveframe: DYANA/DIANA_distance_constraints_3
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 111, Sequence coverage: 36.0%
  - Total number of restraints: 70
  - Weight of restraints: 1.0 (70)
  - Potential type of restraints: upper-bound-parabolic (70)
  - Range of distance target values: 2.0, 3.0 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_5
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 111, Sequence coverage: 82.0%
- Total number of restraints: 480
- Total number of restraints per polymer type: 480
- Weight of restraints: 1.0 (480)
- Potential type of restraints: square-well-parabolic (480)
- Plot of Chi1-Chi2 angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords NMR, Type IV Pilus