BMRBj - BMREntryMaster

Found 1 Document (0.729 seconds)

BMRB: 15750

2K3D

Solution NMR structure of the folded 79 residue fragment of Lin0334 fromListeria innocua. Northeast Structural Genomics Consortium target LkR15.

Authors

Ramelot, T.A., Zhao, L., Jiang, M., Foote, E.L., Xiao, R., Liu, J., Baran, M.C., Swapna, G., Acton, T.B., Rost, B., Montelione, G.T., Kennedy, M.A.

Assembly

Lin0334

Entity

1. Lin0334 (polymer, Thiol state: not present), 87 monomers, 10237.18 Da Detail

AFFNEQKEKV TLYLKHNIPD FNTVTFTNEE FNPIGISIDG YINNDKNLSF TAGKDVKIFS SSEELDKMFQ EPRKGYDEIL EHHHHHH

Formula weight

10237.18 Da

Source organism

Listeria innocua

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 95.4 %, Completeness: 92.0 %, Completeness (bb): 92.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.0 % (978 of 1063)	92.8 % (514 of 554)	90.6 % (376 of 415)	93.6 % (88 of 94)
Backbone	92.4 % (477 of 516)	92.6 % (162 of 175)	92.2 % (237 of 257)	92.9 % (78 of 84)
Sidechain	92.1 % (580 of 630)	93.1 % (353 of 379)	90.0 % (217 of 241)	100.0 % (10 of 10)
Aromatic	71.2 % (94 of 132)	71.2 % (47 of 66)	71.2 % (47 of 66)
Methyl	97.3 % (72 of 74)	97.3 % (36 of 37)	97.3 % (36 of 37)

1. Lin0334

AFFNEQKEKV TLYLKHNIPD FNTVTFTNEE FNPIGISIDG YINNDKNLSF TAGKDVKIFS SSEELDKMFQ EPRKGYDEIL EHHHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.94 (±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 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	D2O		10 %
8	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	entity	[U-5% 13C; U-100% 15N]	1.0 (±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 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	D2O		10 %
16	H2O	natural abundance	90 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	entity	[U-100% 13C; U-100% 15N]	0.9 (±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 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	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	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: -0.32 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: -0.32 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: 0.03 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: 0.4 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2K3D, Strand ID: A Detail

Release date

2008-05-11

Citation

Solution NMR structure of the folded 79 residue fragment of Lin0334 from Listeria innocua. Northeast Structural Genomics Consortium target LkR15
Ramelot, T.A., Zhao, L., Jiang, M., Foote, E.L., Xiao, R., Liu, J., Baran, M.C., Swapna, G., Acton, T.B., Rost, B., Montelione, G.T., Kennedy, M.A.

Related entities 1. Lin0334, : 1 : 2 entities Detail

Experiments performed 16 experiments Detail

1 2D 1H-15N HSQC

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Bruker AvanceIII (850 MHz)

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.94 (±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 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	D2O		10 %
8	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	entity	[U-5% 13C; U-100% 15N]	1.0 (±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 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	D2O		10 %
16	H2O	natural abundance	90 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	entity	[U-100% 13C; U-100% 15N]	0.9 (±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 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

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

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Bruker AvanceIII (850 MHz)

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.94 (±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 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	D2O		10 %
8	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	entity	[U-5% 13C; U-100% 15N]	1.0 (±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 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	D2O		10 %
16	H2O	natural abundance	90 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	entity	[U-100% 13C; U-100% 15N]	0.9 (±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 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

3 2D 1H-13C HSQC

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Bruker AvanceIII (850 MHz)

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.94 (±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 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	D2O		10 %
8	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	entity	[U-5% 13C; U-100% 15N]	1.0 (±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 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	D2O		10 %
16	H2O	natural abundance	90 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	entity	[U-100% 13C; U-100% 15N]	0.9 (±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 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

4 3D 1H-15N NOESY

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Bruker AvanceIII (850 MHz)

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.94 (±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 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	D2O		10 %
8	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	entity	[U-5% 13C; U-100% 15N]	1.0 (±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 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	D2O		10 %
16	H2O	natural abundance	90 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	entity	[U-100% 13C; U-100% 15N]	0.9 (±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 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

5 3D 1H-13C NOESY (aliph)

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Bruker AvanceIII (850 MHz)

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.94 (±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 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	D2O		10 %
8	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	entity	[U-5% 13C; U-100% 15N]	1.0 (±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 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	D2O		10 %
16	H2O	natural abundance	90 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	entity	[U-100% 13C; U-100% 15N]	0.9 (±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 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

6 3D 1H-13C NOESY

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Bruker AvanceIII (850 MHz)

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.94 (±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 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	D2O		10 %
8	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	entity	[U-5% 13C; U-100% 15N]	1.0 (±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 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	D2O		10 %
16	H2O	natural abundance	90 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	entity	[U-100% 13C; U-100% 15N]	0.9 (±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 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

7 3D HNCO

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Bruker AvanceIII (850 MHz)

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.94 (±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 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	D2O		10 %
8	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	entity	[U-5% 13C; U-100% 15N]	1.0 (±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 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	D2O		10 %
16	H2O	natural abundance	90 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	entity	[U-100% 13C; U-100% 15N]	0.9 (±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 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

8 3D HNCA

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Bruker AvanceIII (850 MHz)

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.94 (±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 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	D2O		10 %
8	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	entity	[U-5% 13C; U-100% 15N]	1.0 (±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 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	D2O		10 %
16	H2O	natural abundance	90 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	entity	[U-100% 13C; U-100% 15N]	0.9 (±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 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

9 3D HNCACB

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Bruker AvanceIII (850 MHz)

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.94 (±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 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	D2O		10 %
8	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	entity	[U-5% 13C; U-100% 15N]	1.0 (±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 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	D2O		10 %
16	H2O	natural abundance	90 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	entity	[U-100% 13C; U-100% 15N]	0.9 (±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 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

10 3D CBCA(CO)NH

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Bruker AvanceIII (850 MHz)

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.94 (±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 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	D2O		10 %
8	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	entity	[U-5% 13C; U-100% 15N]	1.0 (±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 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	D2O		10 %
16	H2O	natural abundance	90 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	entity	[U-100% 13C; U-100% 15N]	0.9 (±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 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

11 3D HBHA(CO)NH

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Bruker AvanceIII (850 MHz)

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.94 (±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 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	D2O		10 %
8	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	entity	[U-5% 13C; U-100% 15N]	1.0 (±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 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	D2O		10 %
16	H2O	natural abundance	90 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	entity	[U-100% 13C; U-100% 15N]	0.9 (±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 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

12 3D HCCH-TOCSY

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Bruker AvanceIII (850 MHz)

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.94 (±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 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	D2O		10 %
8	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	entity	[U-5% 13C; U-100% 15N]	1.0 (±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 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	D2O		10 %
16	H2O	natural abundance	90 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	entity	[U-100% 13C; U-100% 15N]	0.9 (±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 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

13 4D CC NOESY

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Bruker AvanceIII (850 MHz)

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.94 (±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 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	D2O		10 %
8	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	entity	[U-5% 13C; U-100% 15N]	1.0 (±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 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	D2O		10 %
16	H2O	natural abundance	90 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	entity	[U-100% 13C; U-100% 15N]	0.9 (±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 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

14 3D HNHA

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Bruker AvanceIII (850 MHz)

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.94 (±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 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	D2O		10 %
8	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	entity	[U-5% 13C; U-100% 15N]	1.0 (±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 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	D2O		10 %
16	H2O	natural abundance	90 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	entity	[U-100% 13C; U-100% 15N]	0.9 (±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 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

15 2D 1H-13C HSQC (arom)

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Bruker AvanceIII (850 MHz)

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.94 (±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 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	D2O		10 %
8	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	entity	[U-5% 13C; U-100% 15N]	1.0 (±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 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	D2O		10 %
16	H2O	natural abundance	90 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	entity	[U-100% 13C; U-100% 15N]	0.9 (±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 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

16 3D 1H-13C NOESY (arom)

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Bruker AvanceIII (850 MHz)

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 13C; U-100% 15N]	0.94 (±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 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	D2O		10 %
8	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	entity	[U-5% 13C; U-100% 15N]	1.0 (±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 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	D2O		10 %
16	H2O	natural abundance	90 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	entity	[U-100% 13C; U-100% 15N]	0.9 (±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 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O		100 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15750_2k3d.nef
Input source #2: Coordindates	2k3d.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

-------20--------30--------40--------50--------60--------70--------80--------90--------
AFFNEQKEKVTLYLKHNIPDFNTVTFTNEEFNPIGISIDGYINNDKNLSFTAGKDVKIFSSSEELDKMFQEPRKGYDEILEHHHHHH
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
AFFNEQKEKVTLYLKHNIPDFNTVTFTNEEFNPIGISIDGYINNDKNLSFTAGKDVKIFSSSEELDKMFQEPRKGYDEILEHHHHHH
--------10--------20--------30--------40--------50--------60--------70--------80-------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	87	0	0	100.0

Content subtype: combined_15750_2k3d.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	chemical_shifts	Warning	987		94.3 (chain: A, length: 87)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1396 (1)	noe	90.8 (chain: A, length: 87)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	106 (106)	.	81.6 (chain: A, length: 87)

Assigned chemical shifts

Saveframe: chemical_shifts
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 87, Sequence coverage: 94.3%
- Total number of assignments
  - ¹H chemical shifts: 515
  - ¹³C chemical shifts: 384
  - ¹⁵N chemical shifts: 88
- 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

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 87, Sequence coverage: 90.8%
- Total number of restraints: 1392
- Weight of restraints: 1.0 (1392)
- Potential type of restraints: square-well-parabolic (1392)
- Range of distance target values: 2.32, 4.07 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 87, Sequence coverage: 81.6%
- Total number of restraints: 106
- Total number of restraints per polymer type: 106
- Weight of restraints: 1.0 (106)
- Potential type of restraints: square-well-parabolic (106)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords alpha beta

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
15	ASN	CG	176.3
17	GLN	CD	178.5
22	THR	HG1	5.18
28	ASN	CG	177.3
33	ASN	CG	176.0
39	ASN	CG	176.8
43	ASN	CG	176.5
54	ASN	CG	178.0
55	ASN	CG	178.6
58	ASN	CG	177.1
73	SER	HG	5.34
81	GLN	CD	180.2
84	ARG	CZ	175.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	554	513	92.6
¹³C chemical shifts	415	373	89.9
¹⁵N chemical shifts	95	88	92.6

Search

Query history

Resources

Search for primary databases

Search for subsidiary databases

Display

Hits per page

Statistics

Query Changes will take effect after "OK" button is selected.

Maximum hits

Default conjunction operator

Omni-box

Search filter

Sequence search (BLAST)

E-value

Query sequence coverage

Miscellaneous

The number of previewed publications

Completeness of assigned chemical shift

Sequence chart about top aligned regions

Sequence chart about interacting regions

Hit context with highlight

Link destinations for BMRB, PDB and EMDB

Found 1 Document (0.729 seconds)

BMRB: 15750

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Lin0334, : 1 : 2 entities Detail

Experiments performed 16 experiments Detail

Instrument

Sample #1

Sample #2

Sample #3

Instrument

Sample #1

Sample #2

Sample #3

Instrument

Sample #1

Sample #2

Sample #3

Instrument

Sample #1

Sample #2

Sample #3

Instrument

Sample #1

Sample #2

Sample #3

Instrument

Sample #1

Sample #2

Sample #3

Instrument

Sample #1

Sample #2

Sample #3

Instrument

Sample #1

Sample #2

Sample #3

Instrument

Sample #1

Sample #2

Sample #3

Instrument

Sample #1

Sample #2

Sample #3

Instrument

Sample #1

Sample #2

Sample #3

Instrument

Sample #1