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BMRB: 19056

2MOQ

1H, 13C, 15N backbone and side chain NMR resonance assignments of the N-terminal NEAr iron Transporter (NEAT 1) domain of the IsdB hemoglobin receptor of Staphylococcus aureus

Authors

Fonner, B.A., Tripet, B.P., Lui, M., Lei, B., Copie, V.

Assembly

IsdB N1

Entity

1. IsdB N1 (polymer, Thiol state: not present), 163 monomers, 19075.12 Da Detail

MAHHHHHHVD DDDKMLNQEL REAIKNPAIK DKDHSAPNSR PIDFEMKKKD GTQQFYHYAS SVKPARVIFT DSKPEIELGL QSGQFWRKFE VYEGDKKLPI KLVSYDTVKD YAYIRFSVSN GTKAVKIVSS THFNNKEEKY DYTLMEFAQP IYNSADKFKT EED

Formula weight

19075.12 Da

Source organism

Staphylococcus aureus

Exptl. method

solution NMR

Refine. method

torsion angle dynamics, molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 89.0 %, Completeness: 61.3 %, Completeness (bb): 72.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	61.3 % (1213 of 1980)	61.7 % (641 of 1039)	56.7 % (437 of 771)	79.4 % (135 of 170)
Backbone	72.7 % (701 of 964)	84.0 % (272 of 324)	61.2 % (296 of 484)	85.3 % (133 of 156)
Sidechain	55.5 % (651 of 1174)	51.6 % (369 of 715)	62.9 % (280 of 445)	14.3 % (2 of 14)
Aromatic	8.6 % (18 of 210)	16.2 % (17 of 105)	0.0 % (0 of 104)	100.0 % (1 of 1)
Methyl	83.6 % (112 of 134)	88.1 % (59 of 67)	79.1 % (53 of 67)

1. IsdB N1

MAHHHHHHVD DDDKMLNQEL REAIKNPAIK DKDHSAPNSR PIDFEMKKKD GTQQFYHYAS SVKPARVIFT DSKPEIELGL QSGQFWRKFE VYEGDKKLPI KLVSYDTVKD YAYIRFSVSN GTKAVKIVSS THFNNKEEKY DYTLMEFAQP IYNSADKFKT EED

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	IsdB N1	[U-99% 15N]	1 mM
2	sodium phosphate	natural abundance	50 mM
3	sodium chloride	natural abundance	400 mM
4	PMSF	natural abundance	0.1 mM
5	EDTA	natural abundance	1 mM
6	sodium azide	natural abundance	0.01 %
7	D2O	[U-99% 2H]	5 %
8	H2O	natural abundance	95 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
9	IsdB N1	[U-99% 13C; U-99% 15N]	1 mM
10	sodium phosphate	natural abundance	50 mM
11	sodium chloride	natural abundance	400 mM
12	PMSF	natural abundance	0.1 mM
13	EDTA	natural abundance	1 mM
14	sodium azide	natural abundance	0.01 %
15	D2O	[U-99% 2H]	5 %
16	H2O	natural abundance	95 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
17	IsdB N1	[U-99% 13C; U-99% 15N]	1 mM
18	sodium phosphate	natural abundance	50 mM
19	sodium chloride	natural abundance	400 mM
20	PMSF	natural abundance	0.1 mM
21	EDTA	natural abundance	1 mM
22	sodium azide	natural abundance	0.01 %
23	D2O	[U-99% 2H]	100 %

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: -0.41 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: -0.41 ppm, Outliers: 1 Detail

LACS Plot; HA

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: -0.06 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

Release date

2013-05-29

Citation

¹H, ¹³C, ¹⁵N backbone and side chain NMR resonance assignments of the N-terminal NEAr iron transporter domain 1 (NEAT 1) of the hemoglobin receptor IsdB of Staphylococcus aureus
Fonner, B.A., Tripet, B.P., Lui, M., Zhu, H., Lei, B., Copie, V.
Biomol. NMR Assign. (2014), 8, 201-205, PubMed 23686822 , DOI 10.1007/s12104-013-9483-5 , Abstract

Related entities 1. IsdB N1, : 1 : 3 : 33 entities Detail

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC