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BMRB: 15258

2JPQ

NMR solution structure of Vibrio parahaemolyticus VP2129 homodimer. Northeast Structural Genomics target VpR61.

Authors

Ramelot, T.A., Cort, J.R., Wang, H., Nwosu, C., Cunningham, K., Owens, L., Ma, L., Xiao, R., Liu, J., Baran, M.C., Swapna, G., Acton, T.B., Rost, B., Montelione, G.T., Kennedy, M.A.

Assembly

VP2129

Entity

1. VP2129 (polymer, Thiol state: not present), 166 monomers, 18519.11 × 2 Da Detail

MPITSKYTDE QVEKILAEVA LVLEKHAASP ELTLMIAGNI ATNVLNQRVA ASQRKLIAEK FAQALMSSLE TPKTHLEHHH HHHMPITSKY TDEQVEKILA EVALVLEKHA ASPELTLMIA GNIATNVLNQ RVAASQRKLI AEKFAQALMS SLETPKTHLE HHHHHH

Total weight

37038.22 Da

Max. entity weight

18519.11 Da

Source organism

Vibrio parahaemolyticus

Exptl. method

solution NMR

Refine. method

distance geometry, simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 55.4 %, Completeness: 50.4 %, Completeness (bb): 53.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	50.4 % (971 of 1928)	49.6 % (493 of 994)	50.4 % (383 of 760)	54.6 % (95 of 174)
Backbone	53.2 % (523 of 984)	52.7 % (173 of 328)	52.8 % (262 of 496)	55.0 % (88 of 160)
Sidechain	48.1 % (533 of 1108)	48.0 % (320 of 666)	48.1 % (206 of 428)	50.0 % (7 of 14)
Aromatic	20.0 % (20 of 100)	20.0 % (10 of 50)	20.0 % (10 of 50)
Methyl	55.3 % (126 of 228)	55.3 % (63 of 114)	55.3 % (63 of 114)

1. VP2129

MPITSKYTDE QVEKILAEVA LVLEKHAASP ELTLMIAGNI ATNVLNQRVA ASQRKLIAEK FAQALMSSLE TPKTHLEHHH HHHMPITSKY TDEQVEKILA EVALVLEKHA ASPELTLMIA GNIATNVLNQ RVAASQRKLI AEKFAQALMS SLETPKTHLE HHHHHH

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
1	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	ammonium acetate	natural abundance	20 (±1.0) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	95 %
8	D2O		5 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
9	VP2129	[U-5% 13C; U-100% 15N]	1.4 (±0.1) mM
10	sodium chloride	natural abundance	100 (±5.0) mM
11	calcium chloride	natural abundance	5 (±0.25) mM
12	ammonium acetate	natural abundance	20 (±1.0) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H2O	natural abundance	95 %
16	D2O		5 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
17	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
18	sodium chloride	natural abundance	100 (±5.0) mM
19	calcium chloride	natural abundance	5 (±0.25) mM
20	ammonium acetate	natural abundance	20 (±1.0) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

Sample #4

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2), Details 50% NC labeled and 50% unlabeled protein mixed together to form mixed homodimer.

#	Name	Isotope labeling	Concentration
24	VP2129	[U-13C; U-15N]	0.4 (±0.1) mM
25	sodium chloride	natural abundance	100 (±5.0) mM
26	calcium chloride	natural abundance	5 (±0.25) mM
27	ammonium acetate	natural abundance	20 (±1.0) mM
28	DTT	natural abundance	10 (±0.5) mM
29	sodium azide	natural abundance	0.02 (±0.001) %
30	VP2129	natural abundance	0.4 (±0.1) mM
31	D2O		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	external	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: -0.17 ppm, Outliers: 2 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	external	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: -0.17 ppm, Outliers: 2 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	external	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.02 ppm, Outliers: 2 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	external	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: -0.14 ppm, Outliers: 3 Detail

Protein Blocks Logo

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

Release date

2007-06-13

Citation

Solution NMR structure of Vibrio parahaemolyticus VP2129. Northeast Structural Genomics
Ramelot, T.A., Cort, J.R., Montelione, G.A., Kennedy, M.A.

Experiments performed 25 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
1	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	ammonium acetate	natural abundance	20 (±1.0) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	95 %
8	D2O		5 %

2 2D 1H-13C HSQC (aliph)

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
1	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	ammonium acetate	natural abundance	20 (±1.0) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	95 %
8	D2O		5 %

3 3D 1H-15N NOESY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
1	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	ammonium acetate	natural abundance	20 (±1.0) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	95 %
8	D2O		5 %

4 3D 1H-13C NOESY aliph

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
1	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	ammonium acetate	natural abundance	20 (±1.0) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	95 %
8	D2O		5 %

5 3D HNCACB

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
1	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	ammonium acetate	natural abundance	20 (±1.0) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	95 %
8	D2O		5 %

6 2D 1H-13C HSQC

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
9	VP2129	[U-5% 13C; U-100% 15N]	1.4 (±0.1) mM
10	sodium chloride	natural abundance	100 (±5.0) mM
11	calcium chloride	natural abundance	5 (±0.25) mM
12	ammonium acetate	natural abundance	20 (±1.0) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H2O	natural abundance	95 %
16	D2O		5 %

7 3D 1H-13C NOESY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
17	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
18	sodium chloride	natural abundance	100 (±5.0) mM
19	calcium chloride	natural abundance	5 (±0.25) mM
20	ammonium acetate	natural abundance	20 (±1.0) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

8 4D 1H-13C NOESY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
17	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
18	sodium chloride	natural abundance	100 (±5.0) mM
19	calcium chloride	natural abundance	5 (±0.25) mM
20	ammonium acetate	natural abundance	20 (±1.0) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

9 3D HBHA(CO)NH

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
1	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	ammonium acetate	natural abundance	20 (±1.0) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	95 %
8	D2O		5 %

10 3D HNHA

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
1	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	ammonium acetate	natural abundance	20 (±1.0) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	95 %
8	D2O		5 %

11 3D CBCA(CO)NH

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
1	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	ammonium acetate	natural abundance	20 (±1.0) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	95 %
8	D2O		5 %

12 3D HNCA

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
1	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	ammonium acetate	natural abundance	20 (±1.0) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	95 %
8	D2O		5 %

13 3D HN(CO)CA

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
1	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	ammonium acetate	natural abundance	20 (±1.0) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	95 %
8	D2O		5 %

14 3D HNCO

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
1	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	ammonium acetate	natural abundance	20 (±1.0) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	95 %
8	D2O		5 %

15 3D C(CO)NH

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
1	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	ammonium acetate	natural abundance	20 (±1.0) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	95 %
8	D2O		5 %

16 3D HCCH-COSY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
1	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	ammonium acetate	natural abundance	20 (±1.0) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	95 %
8	D2O		5 %

17 3D HCCH-TOCSY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
1	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	ammonium acetate	natural abundance	20 (±1.0) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	95 %
8	D2O		5 %

18 2D 1H-13C HSQC

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
17	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
18	sodium chloride	natural abundance	100 (±5.0) mM
19	calcium chloride	natural abundance	5 (±0.25) mM
20	ammonium acetate	natural abundance	20 (±1.0) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

19 2D 1H-15N HSQC (30 min)

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
17	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
18	sodium chloride	natural abundance	100 (±5.0) mM
19	calcium chloride	natural abundance	5 (±0.25) mM
20	ammonium acetate	natural abundance	20 (±1.0) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

20 3D edited filtered 1H-13C NOESY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2), Details 50% NC labeled and 50% unlabeled protein mixed together to form mixed homodimer.

#	Name	Isotope labeling	Concentration
24	VP2129	[U-13C; U-15N]	0.4 (±0.1) mM
25	sodium chloride	natural abundance	100 (±5.0) mM
26	calcium chloride	natural abundance	5 (±0.25) mM
27	ammonium acetate	natural abundance	20 (±1.0) mM
28	DTT	natural abundance	10 (±0.5) mM
29	sodium azide	natural abundance	0.02 (±0.001) %
30	VP2129	natural abundance	0.4 (±0.1) mM
31	D2O		100 %

21 3D 1H-13C NOESY arom

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
1	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	ammonium acetate	natural abundance	20 (±1.0) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	95 %
8	D2O		5 %

22 2D 1H-13C HSQC (arom ct)

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
1	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	ammonium acetate	natural abundance	20 (±1.0) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	95 %
8	D2O		5 %

23 2D 1H-13C HSQC (arom no ct)

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
1	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	ammonium acetate	natural abundance	20 (±1.0) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	95 %
8	D2O		5 %

24 2D 1H-15N HSQC (1 hr)

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
17	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
18	sodium chloride	natural abundance	100 (±5.0) mM
19	calcium chloride	natural abundance	5 (±0.25) mM
20	ammonium acetate	natural abundance	20 (±1.0) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

25 2D 1H-15N HSQC (4 days)

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 5.5 (±0.2)

#	Name	Isotope labeling	Concentration
17	VP2129	[U-13C; U-15N]	1.4 (±0.1) mM
18	sodium chloride	natural abundance	100 (±5.0) mM
19	calcium chloride	natural abundance	5 (±0.25) mM
20	ammonium acetate	natural abundance	20 (±1.0) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15258_2jpq.nef
Input source #2: Coordindates	2jpq.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50--------60--------70--------80---
MPITSKYTDEQVEKILAEVALVLEKHAASPELTLMIAGNIATNVLNQRVAASQRKLIAEKFAQALMSSLETPKTHLEHHHHHH
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MPITSKYTDEQVEKILAEVALVLEKHAASPELTLMIAGNIATNVLNQRVAASQRKLIAEKFAQALMSSLETPKTHLEHHHHHH

Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B

--------10--------20--------30--------40--------50--------60--------70--------80---
MPITSKYTDEQVEKILAEVALVLEKHAASPELTLMIAGNIATNVLNQRVAASQRKLIAEKFAQALMSSLETPKTHLEHHHHHH
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MPITSKYTDEQVEKILAEVALVLEKHAASPELTLMIAGNIATNVLNQRVAASQRKLIAEKFAQALMSSLETPKTHLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	83	0	0	100.0
B	B	83	0	0	100.0

Content subtype: combined_15258_2jpq.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	903		96.4 (chain: A, length: 83)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1896 (1)	noe	88.0 (chain: A, length: 83), 88.0 (chain: B, length: 83)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	204 (1)	hbond	56.6 (chain: A, length: 83), 56.6 (chain: B, length: 83)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	200 (200)	.	68.7 (chain: A, length: 83), 68.7 (chain: B, length: 83)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 83, Sequence coverage: 96.4%
- Total number of assignments
  - ¹H chemical shifts: 469
  - ¹³C chemical shifts: 348
  - ¹⁵N chemical shifts: 86
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- Tautomeric state of HIS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
48	ARG	HH11	6.87
48	ARG	HH12	6.87
48	ARG	HH21	6.73
48	ARG	HH22	6.73
54	ARG	HH11	6.64
54	ARG	HH12	6.64
54	ARG	HH21	7.17
54	ARG	HH22	7.17

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	497	461	92.8
¹³C chemical shifts	380	348	91.6
¹⁵N chemical shifts	89	86	96.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	164	156	95.1
¹³C chemical shifts	166	155	93.4
¹⁵N chemical shifts	80	77	96.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	333	305	91.6
¹³C chemical shifts	214	193	90.2
¹⁵N chemical shifts	9	9	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	60	59	98.3
¹³C chemical shifts	60	59	98.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	25	10	40.0
¹³C chemical shifts	25	10	40.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 83, Sequence coverage: 88.0%
  - Entity_assembly_ID: B, Chain length: 83, Sequence coverage: 88.0%
- Total number of restraints: 1890
- Weight of restraints: 1.0 (1890)
- Potential type of restraints: square-well-parabolic (1890)
- Range of distance target values: 2.35, 4.6 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_3
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 83, Sequence coverage: 56.6%
    - Entity_assembly_ID: B, Chain length: 83, Sequence coverage: 56.6%
  - Total number of restraints: 204
  - Weight of restraints: 1.0 (204)
  - Potential type of restraints: square-well-parabolic (204)
  - Range of distance target values: 2.0, 3.05 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 83, Sequence coverage: 68.7%
  - Entity_assembly_ID: B, Chain length: 83, Sequence coverage: 68.7%
- Total number of restraints: 200
- Total number of restraints per polymer type: 200
- Weight of restraints: 1.0 (200)
- Potential type of restraints: square-well-parabolic (200)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

Keywords dimer, helix, all alpha, homodimer

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BMRB: 15258

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Experiments performed 25 experiments Detail

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