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BMRB: 7407

Backbone 1H, 13C, and 15N Chemical Shift Assignments for MxiD in complex with MxiM

Authors

Okon, M.S., Lario, P.I., Creagh, L., Jung, Y.M. T., Maurelli, A.T., Strynadka, N.C.J., McIntosh, L.P.

Assembly

MxiD

Entity

1. MxiD(525-570) (polymer, Thiol state: not present), 50 monomers, 5819.373 Da Detail

GSHMKESSYY NTAEYKSLIS EREIQKTTQI IPSETTLLED EKSLVSYLNY

2. MxiM(28-142) (polymer, Thiol state: not present), 115 monomers, 12886.74 Da Detail

SSSNSEKEWH IVPVSKDYFS IPNDLLWSFN TTNKSINVYS KCISGKAVYS FNAGKFMGNF NVKEVDGCFM DAQKIAIDKL FSMLKDGVVL KGNKINDTIL IEKDGEVKLK LIRGI

Total weight

18706.113 Da

Max. entity weight

12886.74 Da

Source organism

Shigella flexneri

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 25.5 %, Completeness: 8.8 %, Completeness (bb): 16.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	8.8 % (174 of 1976)	5.2 % (53 of 1028)	10.5 % (81 of 769)	22.3 % (40 of 179)
Backbone	16.2 % (159 of 984)	12.8 % (43 of 336)	15.6 % (76 of 486)	24.7 % (40 of 162)
Sidechain	4.4 % (50 of 1148)	1.3 % (9 of 692)	9.3 % (41 of 439)	0.0 % (0 of 17)
Aromatic	0.0 % (0 of 166)	0.0 % (0 of 83)	0.0 % (0 of 81)	0.0 % (0 of 2)
Methyl	2.8 % (5 of 178)	3.4 % (3 of 89)	2.2 % (2 of 89)

1. MxiD(525-570)

GSHMKESSYY NTAEYKSLIS EREIQKTTQI IPSETTLLED EKSLVSYLNY

2. MxiM(28-142)

SSSNSEKEWH IVPVSKDYFS IPNDLLWSFN TTNKSINVYS KCISGKAVYS FNAGKFMGNF NVKEVDGCFM DAQKIAIDKL FSMLKDGVVL KGNKINDTIL IEKDGEVKLK LIRGI

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 301 (±0.5) K, pH 7.5 (±0.1), Details 20 mM HEPES and 0.5 mM of dodecylmaltosid were present in solution.

#	Name	Isotope labeling	Concentration
1	MxiD(525-570)	[U-95% 13C; U-95% 15N]	0.2 - 0.3 mM
2	MxiM(28-142)		0.2 - 0.3 mM
3	HEPES	natural abundance	20 mM
4	dodecylmaltosid	natural abundance	0.5 mM
5	H2O	natural abundance	95 %
6	D2O		5 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.12 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.12 ppm, Outliers: 1 Detail

Release date

2008-10-30

Citation

Structural characterization of the type-III pilot-secretin complex from Shigella flexneri
Okon, M., Moraea, T.F., Lario, P.I., Creagh, L., Haynes, C.A., Strynadka, N.C.J., McIntosh, L.P.
Structure (2008), 16, 1544-1554, PubMed 18940609 , DOI 10.1016/j.str.2008.08.006 , Abstract

Related entities 1. MxiD(525-570), : 3 entities Detail

Related entities 2. MxiM(28-142), : 1 entities Detail

Interaction partners 1. MxiD(525-570), : 1 interactors Detail

More details for 1 interactors identified by 1 citations

Interaction partners 2. MxiM(28-142), : 1 interactors Detail

More details for 1 interactors identified by 1 citations

Experiments performed 5 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 301 (±0.5) K, pH 7.5 (±0.1), Details 20 mM HEPES and 0.5 mM of dodecylmaltosid were present in solution.

#	Name	Isotope labeling	Concentration
1	MxiD(525-570)	[U-95% 13C; U-95% 15N]	0.2 - 0.3 mM
2	MxiM(28-142)		0.2 - 0.3 mM
3	HEPES	natural abundance	20 mM
4	dodecylmaltosid	natural abundance	0.5 mM
5	H2O	natural abundance	95 %
6	D2O		5 %

2 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MxiD(525-570)	[U-95% 13C; U-95% 15N]	0.2 - 0.3 mM
2	MxiM(28-142)		0.2 - 0.3 mM
3	HEPES	natural abundance	20 mM
4	dodecylmaltosid	natural abundance	0.5 mM
5	H2O	natural abundance	95 %
6	D2O		5 %

3 3D HNCA

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MxiD(525-570)	[U-95% 13C; U-95% 15N]	0.2 - 0.3 mM
2	MxiM(28-142)		0.2 - 0.3 mM
3	HEPES	natural abundance	20 mM
4	dodecylmaltosid	natural abundance	0.5 mM
5	H2O	natural abundance	95 %
6	D2O		5 %

4 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MxiD(525-570)	[U-95% 13C; U-95% 15N]	0.2 - 0.3 mM
2	MxiM(28-142)		0.2 - 0.3 mM
3	HEPES	natural abundance	20 mM
4	dodecylmaltosid	natural abundance	0.5 mM
5	H2O	natural abundance	95 %
6	D2O		5 %

5 3D 1H-15N NOESY

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	MxiD(525-570)	[U-95% 13C; U-95% 15N]	0.2 - 0.3 mM
2	MxiM(28-142)		0.2 - 0.3 mM
3	HEPES	natural abundance	20 mM
4	dodecylmaltosid	natural abundance	0.5 mM
5	H2O	natural abundance	95 %
6	D2O		5 %

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr7407_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	OK

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr7407_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	OK	150		76.0 (chain: 1, length: 50)
1	Chemical shift references	chemical_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 50, Sequence coverage: 76.0%
- Total number of assignments
  - ¹³C chemical shifts: 76
  - ¹H chemical shifts: 37
  - ¹⁵N chemical shifts: 37
- Completeness of assignments
  - Entity_assemble_ID: 1
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	232	76	32.8
¹H chemical shifts	309	37	12.0
¹⁵N chemical shifts	54	37	68.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	100	38	38.0
¹H chemical shifts	100	37	37.0
¹⁵N chemical shifts	49	37	75.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	132	38	28.8
¹H chemical shifts	209	0	0.0
¹⁵N chemical shifts	5	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	27	1	3.7
¹H chemical shifts	27	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	22	0	0.0
¹H chemical shifts	22	0	0.0

Keywords Secretin, Membrane proteins, NMR, Protein structure, Proten-protein interaction

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Found 1 Document (0.633 seconds)

BMRB: 7407

Sample

Chemical shift reference

Chemical shift reference

Related entities 1. MxiD(525-570), : 3 entities Detail

Related entities 2. MxiM(28-142), : 1 entities Detail

Interaction partners 1. MxiD(525-570), : 1 interactors Detail

Interaction partners 2. MxiM(28-142), : 1 interactors Detail

Experiments performed 5 experiments Detail

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Chemical shift validation 4 contents Detail