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BMRB: 19938

6ALI

Solution NMR structure of a putative thioredoxin (ECH_0218) in the oxidized state from Ehrlichia chaffeensis, the etiological agent responsible for human monocytic ehrlichiosis. Seattle Structural Genomics Center for Infectious Disease target EhchA.00546.a

Authors

Buchko, G.W.

Assembly

putative thioredoxin (ECH 0218) in the oxidized state

Entity

1. putative thioredoxin (ECH 0218) in the oxidized state (polymer, Thiol state: all free), 256 monomers, 28676.15 Da Detail

MAHHHHHHMG TLEAQTQGPG SMIEQIGDSE FDNKVTSCND NILILVDFWA PWCGPCRSLE PQLEKLAQQY TENVKIYKIN IEDNQDVATQ YGVSAIPTIL MFKNGKKLSQ VIGADISKII SEINNNINMA HHHHHHMGTL EAQTQGPGSM IEQIGDSEFD NKVTSCNDNI LILVDFWAPW CGPCRSLEPQ LEKLAQQYTE NVKIYKINIE DNQDVATQYG VSAIPTILMF KNGKKLSQVI GADISKIISE INNNIN

Formula weight

28676.15 Da

Source organism

Ehrlichia chaffeensis str. Arkansas

Exptl. method

solution NMR

Refine. method

torsion angle dynamics, molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 54.7 %, Completeness: 42.8 %, Completeness (bb): 42.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	42.8 % (1280 of 2990)	44.5 % (692 of 1554)	38.7 % (444 of 1146)	49.7 % (144 of 290)
Backbone	42.9 % (650 of 1516)	47.7 % (247 of 518)	36.6 % (275 of 752)	52.0 % (128 of 246)
Sidechain	43.6 % (748 of 1714)	43.0 % (445 of 1036)	45.3 % (287 of 634)	36.4 % (16 of 44)
Aromatic	22.1 % (45 of 204)	23.5 % (24 of 102)	21.4 % (21 of 98)	0.0 % (0 of 4)
Methyl	52.5 % (149 of 284)	50.0 % (71 of 142)	54.9 % (78 of 142)

1. entity

Show sample condition

Sample

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-99% 13C; U-99% 15N]	1 (±0.2) mM
2	sodium chloride	natural abundance	100 (±2.0) mM
3	TRIS	natural abundance	20 (±1.0) mM
4	H2O	natural abundance	93 %
5	D2O	natural abundance	7 %

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: 0.04 ppm, Outliers: 3 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: 0.04 ppm, Outliers: 3 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: -0.09 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2014-05-11

Citation

Solution structure of the Ehrlichia chaffeensis thioredoxin ECH_0218 in the reduced and oxidized states: disorder around the CXXC active site
Buchko, G.W., Hewitt, S.N., Van Voorhis, W.C., Myler, P.J.
Not known

Related entities 1. putative thioredoxin (ECH 0218) in the oxidized state, : 73 entities Detail

Experiments performed 9 experiments Detail

1 3D HNCACB