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BMRB: 15627

2K0R

1H, 13C and 15N resonance assignment of the C103S mutant of the N-terminal domain of DsbD from Neisseria meningitidis

Authors

Quinternet, M., Selme, L., Beaufils, C., Tsan, P., Boschi-Muller, S., Averlant-Petit, M., Branlant, G., Cung, M.

Assembly

nDsbD

Entity

1. nDsbD (polymer, Thiol state: all free), 128 monomers, 14155.62 Da Detail

MALDANDLLP PEKAFVPELA VADDGVNVRF RIADGYYMYQ AKIVGKTNPA DLLGQPSFSK GEEKEDEFFG RQTVYHHEAQ VAFPYAKAVG EPYKLVLTYQ GSAEAGVCYP PVDTEFDIFG NGTYHPQT

Formula weight

14155.62 Da

Source organism

Neisseria meningitidis

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.9 %, Completeness: 89.5 %, Completeness (bb): 96.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	89.5 % (1315 of 1469)	88.5 % (671 of 758)	90.7 % (529 of 583)	89.8 % (115 of 128)
Backbone	96.7 % (723 of 748)	96.9 % (249 of 257)	96.2 % (359 of 373)	97.5 % (115 of 118)
Sidechain	84.1 % (705 of 838)	84.2 % (422 of 501)	86.5 % (283 of 327)	0.0 % (0 of 10)
Aromatic	74.4 % (122 of 164)	76.8 % (63 of 82)	72.0 % (59 of 82)
Methyl	93.8 % (120 of 128)	93.8 % (60 of 64)	93.8 % (60 of 64)

1. nDsbD

MALDANDLLP PEKAFVPELA VADDGVNVRF RIADGYYMYQ AKIVGKTNPA DLLGQPSFSK GEEKEDEFFG RQTVYHHEAQ VAFPYAKAVG EPYKLVLTYQ GSAEAGVCYP PVDTEFDIFG NGTYHPQT

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 299 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	nDsbD	[U-100% 13C; U-100% 15N]		0.5 mM
2	Potassium phosphate (KPi)			20 mM

LACS Plot; CA

Referencing offset: -0.04 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: -0.04 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: 0.05 ppm, Outliers: 2 Detail

LACS Plot; CO

Referencing offset: 0.67 ppm, Outliers: 1 Detail

Release date

2008-04-21

Citation

1H, 13C, and 15N resonance assignment of the C103S mutant of the N-terminal domain of DsbD from Neisseria meningitidis
Quinternet, M., Selme, L., Beaufils, C., Tsan, P., Jacob, C., Boschi-Muller, S., Averlant-Petit, M., Branlant, G., Cung, M.
Biomol. NMR Assign. (2008), 2, 85-87, PubMed 19636931 , DOI 10.1007/s12104-008-9091-y , Abstract

Related entities 1. nDsbD, : 1 : 1 : 48 entities Detail

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 299 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	nDsbD	[U-100% 13C; U-100% 15N]		0.5 mM
2	Potassium phosphate (KPi)			20 mM

2 3D HNCO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 299 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	nDsbD	[U-100% 13C; U-100% 15N]		0.5 mM
2	Potassium phosphate (KPi)			20 mM

3 3D HNCA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 299 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	nDsbD	[U-100% 13C; U-100% 15N]		0.5 mM
2	Potassium phosphate (KPi)			20 mM

4 3D HN(CO)CA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 299 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	nDsbD	[U-100% 13C; U-100% 15N]		0.5 mM
2	Potassium phosphate (KPi)			20 mM

5 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 299 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	nDsbD	[U-100% 13C; U-100% 15N]		0.5 mM
2	Potassium phosphate (KPi)			20 mM

6 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 299 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	nDsbD	[U-100% 13C; U-100% 15N]		0.5 mM
2	Potassium phosphate (KPi)			20 mM

7 3D 1H-15N NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 299 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	nDsbD	[U-100% 13C; U-100% 15N]		0.5 mM
2	Potassium phosphate (KPi)			20 mM

8 3D HCCH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 299 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	nDsbD	[U-100% 13C; U-100% 15N]		0.5 mM
2	Potassium phosphate (KPi)			20 mM

9 3D HNHB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 299 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	nDsbD	[U-100% 13C; U-100% 15N]		0.5 mM
2	Potassium phosphate (KPi)			20 mM

10 3D HNHA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 299 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	nDsbD	[U-100% 13C; U-100% 15N]		0.5 mM
2	Potassium phosphate (KPi)			20 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr15627_3.str
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

Content subtype: bmr15627_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1431		96.9 (chain: 1, length: 128)
1	Chemical shift references	chemical_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 128, Sequence coverage: 96.9%
- Total number of assignments
  - ¹³C chemical shifts: 529
  - ¹H chemical shifts: 787
  - ¹⁵N chemical shifts: 115
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- 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: 1

Keywords mutant, Neisseria, N-terminal domain