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BMRB: 16473

2KN9

Solution structure of zinc-substituted rubredoxin B (Rv3250c) from Mycobacterium tuberculosis. Seattle Structural Genomics Center for Infectious Disease(SSGCID)target MytuD.01635a

Authors

Buchko, G.W., Hewitt, S.N., Napuli, A.J., Van Voorhis, W.C.

Assembly

Rv3250c

Entity

1. Rv3250c (polymer, Thiol state: all other bound), 81 monomers, 9080.885 Da Detail

MAHHHHHHMG TLEAQTQGPG SMNDYKLFRC IQCGFEYDEA LGWPEDGIAA GTRWDDIPDD WSCPDCGAAK SDFEMVEVAR S

2. ZN (non-polymer), 65.409 Da

Total weight

9146.294 Da

Max. entity weight

9080.885 Da

Entity Connection

na 4 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	na	sing	1:CYS30:SG	2:ZN1:ZN
2	na	sing	1:CYS33:SG	2:ZN1:ZN
3	na	sing	1:CYS63:SG	2:ZN1:ZN
4	na	sing	1:CYS66:SG	2:ZN1:ZN

Source organism

Mycobacterium tuberculosis H37Rv

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 90.1 %, Completeness: 78.7 %, Completeness (bb): 84.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	78.7 % (700 of 889)	77.9 % (357 of 458)	78.4 % (272 of 347)	84.5 % (71 of 84)
Backbone	84.1 % (402 of 478)	85.5 % (142 of 166)	82.1 % (193 of 235)	87.0 % (67 of 77)
Sidechain	74.4 % (360 of 484)	73.6 % (215 of 292)	76.2 % (141 of 185)	57.1 % (4 of 7)
Aromatic	69.8 % (74 of 106)	69.8 % (37 of 53)	68.0 % (34 of 50)	100.0 % (3 of 3)
Methyl	77.8 % (42 of 54)	77.8 % (21 of 27)	77.8 % (21 of 27)

1. Rv3250c

MAHHHHHHMG TLEAQTQGPG SMNDYKLFRC IQCGFEYDEA LGWPEDGIAA GTRWDDIPDD WSCPDCGAAK SDFEMVEVAR S

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±0.1) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
1	sodium chloride	natural abundance	100 (±2.0) mM
2	DTT	natural abundance	1 (±0.05) mM
3	TRIS	natural abundance	20 (±0.2) mM
4	Rv3250c	[U-98% 13C; U-98% 15N]	1-2 (±0.1) mM
5	D2O	natural abundance	10 %
6	H2O	natural abundance	90 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±0.1) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
7	sodium chloride	natural abundance	100 (±2.0) mM
8	DTT	natural abundance	1 (±0.05) mM
9	TRIS	natural abundance	20 (±0.2) mM
10	Rv3250c	[U-98% 13C; U-98% 15N]	1-2 (±0.1) mM
11	D2O	natural abundance	100 %

LACS Plot; CA

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

Referencing offset: -0.11 ppm, Outliers: 8 Detail

LACS Plot; CB

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

Referencing offset: -0.11 ppm, Outliers: 8 Detail

LACS Plot; HA

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

Referencing offset: 0.07 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: 0.33 ppm, Outliers: 2 Detail

Release date

2009-09-01

Citation

Solution structure of zinc-associated rubredoxin B (Rv3250c) from Mycobacterium tuberculosis
Buchko, G.W., Hewitt, S.N., Napuli, A.J., Van Voorhis, W.C., Myler, P.J.
Not known

Related entities 1. Rv3250c, : 1 : 4 entities Detail

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC