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BMRB: 17611

2N4B

Solution NMR structure of protein Rmet_5065 from Ralstonia metallidurans. Northeast Structural Genomics Consortium Target CrR115.

Authors

Ramelot, T.A., Yang, Y., Wang, D., Ciccosanti, C., Janjua, H., Nair, R., Acton, T.B., Xiao, R., Everett, J.K., Montelione, G.T., Kennedy, M.A.

Assembly

Rmet 5065

Entity

1. Rmet 5065 (polymer, Thiol state: not present), 142 monomers, 16113.61 Da Detail

MNITVETTVA APVGKVWRAY TTPEDIKQWN AASDDWHTTA ATVDLREGGA FSSRMEAKDG SMGFDFAGTY TKVVENKRIE YAFGDRTAKV EFLEAPQGVT VRVSFVAETE YPVEQQQQGW QAILNNFKRH VESHLEHHHH HH

Formula weight

16113.61 Da

Source organism

Cupriavidus metallidurans

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 96.5 %, Completeness: 94.5 %, Completeness (bb): 95.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	94.5 % (1542 of 1631)	95.1 % (796 of 837)	93.4 % (598 of 640)	96.1 % (148 of 154)
Backbone	95.3 % (804 of 844)	95.8 % (277 of 289)	94.7 % (395 of 417)	95.7 % (132 of 138)
Sidechain	94.0 % (865 of 920)	94.7 % (519 of 548)	92.7 % (330 of 356)	100.0 % (16 of 16)
Aromatic	79.0 % (147 of 186)	79.6 % (74 of 93)	77.5 % (69 of 89)	100.0 % (4 of 4)
Methyl	100.0 % (144 of 144)	100.0 % (72 of 72)	100.0 % (72 of 72)

1. Rmet 5065

MNITVETTVA APVGKVWRAY TTPEDIKQWN AASDDWHTTA ATVDLREGGA FSSRMEAKDG SMGFDFAGTY TKVVENKRIE YAFGDRTAKV EFLEAPQGVT VRVSFVAETE YPVEQQQQGW QAILNNFKRH VESHLEHHHH HH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1.3 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	protein	U-100% 15N and 5% 13C biosynthetically directed	1.1 (±0.1) mM
10	MES	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	100 (±5.0) mM
12	calcium chloride	natural abundance	5 (±0.25) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	100 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	H2O	natural abundance	90 %
24	D2O	natural abundance	10 %

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: 0.04 ppm, Outliers: 1 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: 0.04 ppm, Outliers: 1 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: -0.12 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: 0.3 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

Release date

2011-05-31

Citation

Title: Solution NMR structure of protein Rmet_5065 from Ralstonia metallidurans. Northeast Structural Genomics Consortium Target CrR115
Ramelot, T.A., Yang, Y., Cort, J.R., Wang, D., Ciccosanti, C., Janjua, H., Rajesh, N., Acton, T.B., Xiao, R., Everett, J.K., Montelione, G.T., Kennedy, M.A.
Not known

Related entities 1. Rmet 5065, : 1 : 2 : 8 entities Detail

Experiments performed 22 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1.3 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1.3 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

3 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1.3 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

4 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	100 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	H2O	natural abundance	90 %
24	D2O	natural abundance	10 %

5 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	100 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	H2O	natural abundance	90 %
24	D2O	natural abundance	10 %

6 2D 1H-13C HSQC-CT

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	protein	U-100% 15N and 5% 13C biosynthetically directed	1.1 (±0.1) mM
10	MES	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	100 (±5.0) mM
12	calcium chloride	natural abundance	5 (±0.25) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

7 3D 1H-15N NOESY

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1.3 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

8 3D 1H-13C NOESY_aliph

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1.3 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

9 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1.3 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

10 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1.3 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

11 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1.3 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

12 3D 1H-13C NOESY_arom

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1.3 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

13 3D HN(CO)CA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1.3 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

14 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1.3 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

15 3D C(CCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1.3 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

16 3D HCCH-COSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	100 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	H2O	natural abundance	90 %
24	D2O	natural abundance	10 %

17 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1.3 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

18 3D CCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	100 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	H2O	natural abundance	90 %
24	D2O	natural abundance	10 %

19 4D CC-NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	100 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	H2O	natural abundance	90 %
24	D2O	natural abundance	10 %

20 2D 1H-13C HSQC-aromatic

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1.3 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

21 2D 1H-15N hetNOE

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	protein	U-100% 15N and 5% 13C biosynthetically directed	1.1 (±0.1) mM
10	MES	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	100 (±5.0) mM
12	calcium chloride	natural abundance	5 (±0.25) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

22 2D 1H-15N HSQC_His

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	protein	U-100% 15N and 5% 13C biosynthetically directed	1.1 (±0.1) mM
10	MES	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	100 (±5.0) mM
12	calcium chloride	natural abundance	5 (±0.25) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

nullKeywords AHSA1, COG3832, PF08327, start domain

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Found 1 Document (7.2 seconds)

BMRB: 17611

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Rmet 5065, : 1 : 2 : 8 entities Detail

Experiments performed 22 experiments Detail

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