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BMRB: 16688

2KT8

Solution NMR structure of the CPE1231(468-535) protein from Clostridium perfringens. Northeast Structural Genomics Consortium Target CpR82B.

Authors

Yang, Y., Ramelot, T.A., Lee, D., Ciccosanti, C., Hamilton, K., Acton, T.B., Xiao, R., Everett, J.K., Montelione, G.T., Kennedy, M.A.

Assembly

CPE1231

Entity

1. CPE1231 (polymer, Thiol state: not present), 76 monomers, 8305.113 Da Detail

AEKTGIVNVS SSLNVREGAS TSSKVIGSLS GNTKVTIVGE EGAFYKIEYK GSHGYVAKEY IKDIKDEVLE HHHHHH

Formula weight

8305.113 Da

Source organism

Clostridium perfringens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 96.5 %, Completeness (bb): 99.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	96.5 % (822 of 852)	96.3 % (421 of 437)	96.1 % (323 of 336)	98.7 % (78 of 79)
Backbone	99.1 % (452 of 456)	98.8 % (158 of 160)	99.5 % (219 of 220)	98.7 % (75 of 76)
Sidechain	94.4 % (438 of 464)	94.9 % (263 of 277)	93.5 % (172 of 184)	100.0 % (3 of 3)
Aromatic	65.7 % (46 of 70)	65.7 % (23 of 35)	65.7 % (23 of 35)
Methyl	100.0 % (84 of 84)	100.0 % (42 of 42)	100.0 % (42 of 42)

1. CpR82B

AEKTGIVNVS SSLNVREGAS TSSKVIGSLS GNTKVTIVGE EGAFYKIEYK GSHGYVAKEY IKDIKDEVLE HHHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	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	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 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	CPE1231(468-535) protein	[U-5% 13C; U-100% 15N]	1 (±0.1) mM
10	ammonium acetate	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	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	ammonium acetate	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	natural abundance	100 %

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: -0.23 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: -0.23 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: -0.06 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: 0.58 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2KT8, Strand ID: A Detail

Release date

2010-02-24

Citation

Solution NMR structure of the CPE1231(468-535) protein from Clostridium perfringens. Northeast Structural Genomics Consortium Target CpR82B
Yang, Y., Ramelot, T.A., Lee, D.R., Ciccosanti, C., Hamilton, K., Acton, T.B., Xiao, R., Everett, J.K., Montelione, G.T., Kennedy, M.A.
Not known

Related entities 1. CPE1231, : 1 : 11 entities Detail

Experiments performed 25 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	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	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

2 2D 1H-13C HSQC_CT

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	CPE1231(468-535) protein	[U-5% 13C; U-100% 15N]	1 (±0.1) mM
10	ammonium acetate	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	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

3 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	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	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

4 3D 1H-13C NOESY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	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	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

5 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	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	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

6 3D HNCA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	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	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

7 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	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	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

8 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 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	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	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

9 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 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	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	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

10 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 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	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	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

11 3D H(CCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	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	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

12 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	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	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

13 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 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	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	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

14 3D HCCH-COSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	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	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

15 3D (H)CCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	ammonium acetate	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	natural abundance	100 %

16 4D CC NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	ammonium acetate	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	natural abundance	100 %

17 2D 1H-15N HSQC_swN150ppm

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	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	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

18 2D 1H-13C HSQC_HiRes

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	CPE1231(468-535) protein	[U-5% 13C; U-100% 15N]	1 (±0.1) mM
10	ammonium acetate	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	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

19 2D 1H-13C HSQC_HiRes

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	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	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

20 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	CPE1231(468-535) protein	[U-5% 13C; U-100% 15N]	1 (±0.1) mM
10	ammonium acetate	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	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

21 2D 1H-13C HSQC_no_CT

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	CPE1231(468-535) protein	[U-5% 13C; U-100% 15N]	1 (±0.1) mM
10	ammonium acetate	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	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

22 3D 1H-13C NOESY_arom

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	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	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

23 2D 1H-15N HSQC_HiRes

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	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	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

24 2D 1H-15N HSQC_NH2only

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	ammonium acetate	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	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

25 2D 1H-13C HSQC_D2O

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	CPE1231(468-535) protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	ammonium acetate	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	natural abundance	100 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_16688_2kt8.nef
Input source #2: Coordindates	2kt8.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------
AEKTGIVNVSSSLNVREGASTSSKVIGSLSGNTKVTIVGEEGAFYKIEYKGSHGYVAKEYIKDIKDEVLEHHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
AEKTGIVNVSSSLNVREGASTSSKVIGSLSGNTKVTIVGEEGAFYKIEYKGSHGYVAKEYIKDIKDEVLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	76	0	0	100.0

Content subtype: combined_16688_2kt8.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	828		100.0 (chain: A, length: 76)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1125 (1)	noe	93.4 (chain: A, length: 76)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	54 (1)	hbond	46.1 (chain: A, length: 76)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	50 (50)	.	60.5 (chain: A, length: 76)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 76, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 420
  - ¹³C chemical shifts: 327
  - ¹⁵N chemical shifts: 81
- Completeness of assignments
  - Entity_assemble_ID: A
- 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)
8	ASN	CG	176.7
14	ASN	CG	175.0
16	ARG	CZ	159.5
32	ASN	CG	178.1
53	HIS	ND1	177.5
53	HIS	NE2	186.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	437	420	96.1
¹³C chemical shifts	336	323	96.1
¹⁵N chemical shifts	80	79	98.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	160	158	98.8
¹³C chemical shifts	152	151	99.3
¹⁵N chemical shifts	76	75	98.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	277	262	94.6
¹³C chemical shifts	184	172	93.5
¹⁵N chemical shifts	4	4	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	42	42	100.0
¹³C chemical shifts	42	42	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	35	23	65.7
¹³C chemical shifts	35	23	65.7

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 76, Sequence coverage: 93.4%
- Total number of restraints: 1125
- Weight of restraints: 1.0 (1125)
- Potential type of restraints: square-well-parabolic (1125)
- Range of distance target values: 2.55, 3.92 (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
- Saveframe: CNS/XPLOR_distance_constraints_4
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 76, Sequence coverage: 46.1%
  - Total number of restraints: 54
  - Weight of restraints: 1.0 (54)
  - Potential type of restraints: square-well-parabolic (54)
  - Range of distance target values: 2.0, 3.0 (Å)
  - Histogram of 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: 76, Sequence coverage: 60.5%
- Total number of restraints: 50
- Total number of restraints per polymer type: 50
- Weight of restraints: 1.0 (50)
- Potential type of restraints: square-well-parabolic (50)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Clostridium perfringens, Q8XL11_CLOPE(468-535), SH3 family, Solution NMR

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BMRB: 16688

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. CPE1231, : 1 : 11 entities Detail

Experiments performed 25 experiments Detail

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