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BMRB: 18459

4AR0

N0 domain of Neisseria meningitidis Pilus assembly protein PilQ

Authors

Phelan, M.M., Berry, J.L., Derrick, J.P., Lian, L.Y.

Assembly

N0 domain of Neisseria meningitidis Pilus assembly protein PilQ

Entity

1. N0 domain of Neisseria meningitidis Pilus assembly protein PilQ (polymer, Thiol state: not present), 128 monomers, 14477.36 Da Detail

MKHHHHHHPM SDYDIPTTEN LYFEGAMGFT GRKISLDFQD VEIRTILQIL AKESGMNIVA SDSVNGKMTL SLKDVPWDQA LDLVMQARNL DMRQQGNIVN IAPRDELLAK DKAFLQAEKD IADLGALY

Formula weight

14477.36 Da

Source organism

Neisseria meningitidis

Exptl. method

Refine. method

CYANA2.1 AND CNS1.2 WATER REFINEMENT

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 95.3 %, Completeness: 91.6 %, Completeness (bb): 93.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	91.6 % (1371 of 1496)	91.4 % (710 of 777)	91.4 % (531 of 581)	94.2 % (130 of 138)
Backbone	93.0 % (707 of 760)	93.1 % (241 of 259)	92.3 % (348 of 377)	95.2 % (118 of 124)
Sidechain	90.9 % (779 of 857)	90.5 % (469 of 518)	91.7 % (298 of 325)	85.7 % (12 of 14)
Aromatic	68.0 % (68 of 100)	68.0 % (34 of 50)	67.3 % (33 of 49)	100.0 % (1 of 1)
Methyl	98.0 % (145 of 148)	95.9 % (71 of 74)	100.0 % (74 of 74)

1. TYPE IV PILUS BIOGENESIS AND COMPETENCE PROTEIN P

MKHHHHHHPM SDYDIPTTEN LYFEGAMGFT GRKISLDFQD VEIRTILQIL AKESGMNIVA SDSVNGKMTL SLKDVPWDQA LDLVMQARNL DMRQQGNIVN IAPRDELLAK DKAFLQAEKD IADLGALY

Show sample condition

Sample

Solvent system 10% water/90% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.800, Details N0 500uM

#	Name	Isotope labeling	Type	Concentration
1	TYPE IV PILUS BIOGENESIS AND COMPETENCE PROTEIN P	[U-13C; U-15N]		0.5 mM
2	H2O	natural abundance		10 %
3	D2O	natural abundance		90 %

LACS Plot; CA

Referencing offset: 0.01 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: 0.01 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: 0.09 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: 0.51 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 4AR0, Strand ID: A Detail

Release date

2013-01-02

Citation

Structure and assembly of a trans-periplasmic channel for type IV pili in Neisseria meningitidis
Berry, J., Phelan, M.M., Collins, R.F., Adomavicius, T., Tnjum, T., Frye, S.A., Bird, L., Owens, R., Ford, R.C., Lian, L., Derrick, J.P.
PLoS Pathog. (2012), 8, e1002923-e1002923, PubMed 23028322 , DOI 10.1371/journal.ppat.1002923 , Abstract

Entries sharing articles BMRB: 2, EMDB: 1 entries Detail

  BMRB: 18419 released on 2013-01-02
    Title B2 domain of Neisseria meningitidis Pilus assembly protein PilQ
  BMRB: 18428 released on 2013-01-02
    Title N0N1 domains of Neisseria meningitidis Pilus assembly protein PilQ
  EMDB: 2105 released on 2012-10-03
    Title Single particle electron microscopy of PilQ dodecameric complexes from Neisseria meningitidis.

Related entities 1. N0 domain of Neisseria meningitidis Pilus assembly protein PilQ, : 1 : 5 entities Detail

Interaction partners 1. N0 domain of Neisseria meningitidis Pilus assembly protein PilQ, : 1 interactors Detail

More details for 1 interactors identified by 1 citations

Experiments performed 15 experiments Detail

1 3D CBCA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 10% water/90% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.800, Details N0 500uM

#	Name	Isotope labeling	Type	Concentration
1	TYPE IV PILUS BIOGENESIS AND COMPETENCE PROTEIN P	[U-13C; U-15N]		0.5 mM
2	H2O	natural abundance		10 %
3	D2O	natural abundance		90 %

2 3D HNCACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 10% water/90% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.800, Details N0 500uM

#	Name	Isotope labeling	Type	Concentration
1	TYPE IV PILUS BIOGENESIS AND COMPETENCE PROTEIN P	[U-13C; U-15N]		0.5 mM
2	H2O	natural abundance		10 %
3	D2O	natural abundance		90 %

3 3D HN(CA)CO 3D HNCO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 10% water/90% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.800, Details N0 500uM

#	Name	Isotope labeling	Type	Concentration
1	TYPE IV PILUS BIOGENESIS AND COMPETENCE PROTEIN P	[U-13C; U-15N]		0.5 mM
2	H2O	natural abundance		10 %
3	D2O	natural abundance		90 %

4 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 10% water/90% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.800, Details N0 500uM

#	Name	Isotope labeling	Type	Concentration
1	TYPE IV PILUS BIOGENESIS AND COMPETENCE PROTEIN P	[U-13C; U-15N]		0.5 mM
2	H2O	natural abundance		10 %
3	D2O	natural abundance		90 %

5 3D HBHA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 10% water/90% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.800, Details N0 500uM

#	Name	Isotope labeling	Type	Concentration
1	TYPE IV PILUS BIOGENESIS AND COMPETENCE PROTEIN P	[U-13C; U-15N]		0.5 mM
2	H2O	natural abundance		10 %
3	D2O	natural abundance		90 %

6 3D HBHANH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 10% water/90% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.800, Details N0 500uM

#	Name	Isotope labeling	Type	Concentration
1	TYPE IV PILUS BIOGENESIS AND COMPETENCE PROTEIN P	[U-13C; U-15N]		0.5 mM
2	H2O	natural abundance		10 %
3	D2O	natural abundance		90 %

7 2D hbCBcgcdHD

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 10% water/90% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.800, Details N0 500uM

#	Name	Isotope labeling	Type	Concentration
1	TYPE IV PILUS BIOGENESIS AND COMPETENCE PROTEIN P	[U-13C; U-15N]		0.5 mM
2	H2O	natural abundance		10 %
3	D2O	natural abundance		90 %

8 2D ali 1H-13C HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 10% water/90% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.800, Details N0 500uM

#	Name	Isotope labeling	Type	Concentration
1	TYPE IV PILUS BIOGENESIS AND COMPETENCE PROTEIN P	[U-13C; U-15N]		0.5 mM
2	H2O	natural abundance		10 %
3	D2O	natural abundance		90 %

9 2D aro 1H-13C HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 10% water/90% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.800, Details N0 500uM

#	Name	Isotope labeling	Type	Concentration
1	TYPE IV PILUS BIOGENESIS AND COMPETENCE PROTEIN P	[U-13C; U-15N]		0.5 mM
2	H2O	natural abundance		10 %
3	D2O	natural abundance		90 %

10 3D ali HC-NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 10% water/90% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.800, Details N0 500uM

#	Name	Isotope labeling	Type	Concentration
1	TYPE IV PILUS BIOGENESIS AND COMPETENCE PROTEIN P	[U-13C; U-15N]		0.5 mM
2	H2O	natural abundance		10 %
3	D2O	natural abundance		90 %

11 3D aro HC-NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 10% water/90% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.800, Details N0 500uM

#	Name	Isotope labeling	Type	Concentration
1	TYPE IV PILUS BIOGENESIS AND COMPETENCE PROTEIN P	[U-13C; U-15N]		0.5 mM
2	H2O	natural abundance		10 %
3	D2O	natural abundance		90 %

12 3D HN-NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 10% water/90% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.800, Details N0 500uM

#	Name	Isotope labeling	Type	Concentration
1	TYPE IV PILUS BIOGENESIS AND COMPETENCE PROTEIN P	[U-13C; U-15N]		0.5 mM
2	H2O	natural abundance		10 %
3	D2O	natural abundance		90 %

13 3D ali HCcH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 10% water/90% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.800, Details N0 500uM

#	Name	Isotope labeling	Type	Concentration
1	TYPE IV PILUS BIOGENESIS AND COMPETENCE PROTEIN P	[U-13C; U-15N]		0.5 mM
2	H2O	natural abundance		10 %
3	D2O	natural abundance		90 %

14 3D aro HCcH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 10% water/90% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.800, Details N0 500uM

#	Name	Isotope labeling	Type	Concentration
1	TYPE IV PILUS BIOGENESIS AND COMPETENCE PROTEIN P	[U-13C; U-15N]		0.5 mM
2	H2O	natural abundance		10 %
3	D2O	natural abundance		90 %

15 3D HNCACB

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 10% water/90% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.800, Details N0 500uM

#	Name	Isotope labeling	Type	Concentration
1	TYPE IV PILUS BIOGENESIS AND COMPETENCE PROTEIN P	[U-13C; U-15N]		0.5 mM
2	H2O	natural abundance		10 %
3	D2O	natural abundance		90 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18459_4ar0.nef
Input source #2: Coordindates	4ar0.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

---320-------330-------340-------350-------360-------370-------380-------390-------400-------410----
MKHHHHHHPMSDYDIPTTENLYFEGAMGFTGRKISLDFQDVEIRTILQILAKESGMNIVASDSVNGKMTLSLKDVPWDQALDLVMQARNLDMRQQGNIVN
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MKHHHHHHPMSDYDIPTTENLYFEGAMGFTGRKISLDFQDVEIRTILQILAKESGMNIVASDSVNGKMTLSLKDVPWDQALDLVMQARNLDMRQQGNIVN
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

---420-------430-------440--
IAPRDELLAKDKAFLQAEKDIADLGALY
||||||||||||||||||||||||||||
IAPRDELLAKDKAFLQAEKDIADLGALY
-------110-------120--------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	128	0	0	100.0

Content subtype: combined_18459_4ar0.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list	Warning	1362		93.8 (chain: A, length: 128)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1919 (1)	noe	89.1 (chain: A, length: 128)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	109 (109)	.	54.7 (chain: A, length: 128)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 128, Sequence coverage: 93.8%
- Total number of assignments
  - ¹H chemical shifts: 711
  - ¹³C chemical shifts: 518
  - ¹⁵N chemical shifts: 133
- 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: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 128, Sequence coverage: 89.1%
- Total number of restraints: 1910
- Weight of restraints: 1.0 (1910)
- Potential type of restraints: square-well-parabolic (1910)
- Range of distance target values: 2.29, 3.65 (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: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 128, Sequence coverage: 54.7%
- Total number of restraints: 109
- Total number of restraints per polymer type: 109
- Weight of restraints: 1.0 (109)
- Potential type of restraints: square-well-parabolic (109)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords N0, Niesseria meningitidis, PilQ, pilus, secretin, SECRETIN TYPE II SECRETION SYSTEM, TRANSPORT, type II secretion system, Type IV pili