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BMRB: 16368

2KKO

Solution NMR structure of the homodimeric winged helix-turn-helix DNA-binding domain (fragment 1-100) Mb0332 from Mycobacterium bovis, a possible ArsR-family transcriptional regulator. Northeast Structural Genomics Consortium Target MbR242E.

Authors

Ramelot, T.A., Ramelot, J.R., Wang, D., Ciccosanti, C., Jiang, M., Nair, R., Rost, B., Swapna, G., Acton, T.B., Xiao, R., Everett, J.K., Montelione, G.T., Kennedy, M.A.

Assembly

Mb0332

Entity

1. Mb0332 (polymer, Thiol state: not present), 109 monomers, 11752.17 × 2 Da Detail

XMAGQSDRKA ALLDQVARVG KALANGRRLQ ILDLLAQGER AVEAIATATG MNLTTASANL QALKSGGLVE ARREGTRQYY RIAGEDVARL FALVQVVADE HLEHHHHHH

Total weight

23504.34 Da

Max. entity weight

11752.17 Da

Source organism

Mycobacterium tuberculosis variant bovis

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 97.2 %, Completeness: 92.3 %, Completeness (bb): 95.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.3 % (1099 of 1191)	90.7 % (555 of 612)	93.5 % (431 of 461)	95.8 % (113 of 118)
Backbone	95.8 % (621 of 648)	94.2 % (212 of 225)	96.8 % (305 of 315)	96.3 % (104 of 108)
Sidechain	89.6 % (575 of 642)	88.6 % (343 of 387)	91.0 % (223 of 245)	90.0 % (9 of 10)
Aromatic	51.9 % (28 of 54)	51.9 % (14 of 27)	51.9 % (14 of 27)
Methyl	99.3 % (147 of 148)	98.6 % (73 of 74)	100.0 % (74 of 74)

1. Mb0332

XMAGQSDRKA ALLDQVARVG KALANGRRLQ ILDLLAQGER AVEAIATATG MNLTTASANL QALKSGGLVE ARREGTRQYY RIAGEDVARL FALVQVVADE HLEHHHHHH

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 6.0 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±2.5) mM
2	sodium chloride	natural abundance	200 (±10.0) mM
3	DTT	natural abundance	10 (±0.5) mM
4	sodium azide	natural abundance	0.02 (±0.001) %
5	protein	[U-100% 13C; U-100% 15N]	1.1 (±0.05) mM
6	DSS	natural abundance	50 (±2.5) uM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 6.0 (±0.1)

#	Name	Isotope labeling	Concentration
9	MES	natural abundance	20 (±2.5) mM
10	sodium chloride	natural abundance	200 (±2.5) mM
11	DTT	natural abundance	10 (±0.5) mM
12	sodium azide	natural abundance	0.02 (±0.001) %
13	protein	[U-5% 13C; U-100% 15N]	0.8 (±0.1) mM
14	DSS	natural abundance	50 (±2.5) uM
15	H2O	natural abundance	95 %
16	D2O	natural abundance	5 %

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 6.0 (±0.1)

#	Name	Isotope labeling	Concentration
17	MES	natural abundance	20 (±2.5) mM
18	sodium chloride	natural abundance	200 (±2.5) mM
19	DTT	natural abundance	10 (±0.5) mM
20	sodium azide	natural abundance	0.02 (±0.001) %
21	protein	[U-100% 13C; U-100% 15N]	0.5 (±0.05) mM
22	DSS	natural abundance	50 (±2.5) uM
23	protein	natural abundance	.5 (±0.05) mM
24	H2O	natural abundance	95 %
25	D2O	natural abundance	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: -0.6 ppm, Outliers: 2 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: -0.6 ppm, Outliers: 2 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: -0.01 ppm, Outliers: 1 Detail

LACS Plot; CO

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: -0.42 ppm, Outliers: 3 Detail

Protein Blocks Logo

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

Release date

2016-08-21

Citation

Solution NMR structure of the homodimeric winged helix-turn-helix DNA-binding domain (fragment 1-100) Mb0332 from Mycobacterium bovis, a possible ArsR-family transcriptional regulator. Northeast Structural Genomics Consortium Target MbR242E
Ramelot, T.A., Cort, J.R., Wang, D., Ciccosanti, C., Jiang, M., Nair, R., Rost, B., Swapna, G., Acton, T.B., Xiao, R., Everett, J.K., Montelione, G.T., Kennedy, M.A.
Not known

Related entities 1. Mb0332, : 1 : 2 : 16 entities Detail

Experiments performed 19 experiments Detail

1 2D 1H-15N HSQC