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BMRB: 17175

2L3A

Solution NMR structure of hepothetical homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae, Northeast Structural Genomics Consortium Target SpR104.

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

SP 0782 homodimer

Entity

1. SP 0782 homodimer (polymer, Thiol state: not present), 82 monomers, 9574.649 × 2 Da Detail

MKKMAEFTFE IEEHLLTLSE NEKGWTKEIN RVSFNGAPAK FDIRAWSPDH TKMGKGITLS NEEFQTMVDA FKGNLEHHHH HH

Total weight

19149.299 Da

Max. entity weight

9574.649 Da

Source organism

Streptococcus pneumoniae

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 93.1 %, Completeness (bb): 99.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	93.1 % (920 of 988)	93.2 % (480 of 515)	91.7 % (353 of 385)	98.9 % (87 of 88)
Backbone	99.0 % (483 of 488)	99.4 % (166 of 167)	98.8 % (238 of 241)	98.8 % (79 of 80)
Sidechain	89.1 % (514 of 577)	90.2 % (314 of 348)	86.9 % (192 of 221)	100.0 % (8 of 8)
Aromatic	62.1 % (72 of 116)	63.8 % (37 of 58)	58.9 % (33 of 56)	100.0 % (2 of 2)
Methyl	100.0 % (66 of 66)	100.0 % (33 of 33)	100.0 % (33 of 33)

1. SP 0782

MKKMAEFTFE IEEHLLTLSE NEKGWTKEIN RVSFNGAPAK FDIRAWSPDH TKMGKGITLS NEEFQTMVDA FKGNLEHHHH HH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-100% 13C; U-100% 15N]	1.2 (±0.12) 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 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-5% 13C; U-100% 15N]	1.2 (±0.12) 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 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-100% 13C; U-100% 15N]	1.2 (±0.12) 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 %

Sample #4

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1), Details mixted protein sample of 1:1 concentration ratio of NC sample:natural abundance sample. (both 1.2mM before being mixed together)

#	Name	Isotope labeling	Concentration
24	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-100% 13C; U-100% 15N]	1.2 (±0.12) mM
25	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	natural abundance	1.2 (±0.12) mM
26	ammonium acetate	natural abundance	20 (±1.0) mM
27	sodium chloride	natural abundance	100 (±5.0) mM
28	calcium chloride	natural abundance	5 (±0.2) mM
29	DTT	natural abundance	10 (±0.5) mM
30	sodium azide	natural abundance	0.02 (±0.001) %
31	H2O	natural abundance	90 %
32	D2O	natural abundance	10 %

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: -0.09 ppm, Outliers: 1 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: -0.09 ppm, Outliers: 1 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: -0.03 ppm, Outliers: 5 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: 0.25 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2L3A, Strand ID: A, B Detail

Release date

2015-05-06

Citation

Solution NMR structure of hepothetical homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae, Northeast Structural Genomics Consortium Target SpR104
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.
Not known

Related entities 1. SP 0782 homodimer, : 1 : 2 : 5 entities Detail

Experiments performed 19 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 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-100% 13C; U-100% 15N]	1.2 (±0.12) 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 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-5% 13C; U-100% 15N]	1.2 (±0.12) 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 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-100% 13C; U-100% 15N]	1.2 (±0.12) 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 ali

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-100% 13C; U-100% 15N]	1.2 (±0.12) 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 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-100% 13C; U-100% 15N]	1.2 (±0.12) 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 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-100% 13C; U-100% 15N]	1.2 (±0.12) 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 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-100% 13C; U-100% 15N]	1.2 (±0.12) 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 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-100% 13C; U-100% 15N]	1.2 (±0.12) 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 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-100% 13C; U-100% 15N]	1.2 (±0.12) 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 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-100% 13C; U-100% 15N]	1.2 (±0.12) 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 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-100% 13C; U-100% 15N]	1.2 (±0.12) 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 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-100% 13C; U-100% 15N]	1.2 (±0.12) 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 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-100% 13C; U-100% 15N]	1.2 (±0.12) 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 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-100% 13C; U-100% 15N]	1.2 (±0.12) 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 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-100% 13C; U-100% 15N]	1.2 (±0.12) 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 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-100% 13C; U-100% 15N]	1.2 (±0.12) 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

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-100% 13C; U-100% 15N]	1.2 (±0.12) 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 3D edited/filtered 13C NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1), Details mixted protein sample of 1:1 concentration ratio of NC sample:natural abundance sample. (both 1.2mM before being mixed together)

#	Name	Isotope labeling	Concentration
24	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-100% 13C; U-100% 15N]	1.2 (±0.12) mM
25	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	natural abundance	1.2 (±0.12) mM
26	ammonium acetate	natural abundance	20 (±1.0) mM
27	sodium chloride	natural abundance	100 (±5.0) mM
28	calcium chloride	natural abundance	5 (±0.2) mM
29	DTT	natural abundance	10 (±0.5) mM
30	sodium azide	natural abundance	0.02 (±0.001) %
31	H2O	natural abundance	90 %
32	D2O	natural abundance	10 %

19 3D 1H-13C NOESY aro

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	homodimer protein SP_0782 (7-79) from Streptococcus pneumoniae	[U-100% 13C; U-100% 15N]	1.2 (±0.12) 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 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17175_2l3a.nef
Input source #2: Coordindates	2l3a.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--
MKKMAEFTFEIEEHLLTLSENEKGWTKEINRVSFNGAPAKFDIRAWSPDHTKMGKGITLSNEEFQTMVDAFKGNLEHHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MKKMAEFTFEIEEHLLTLSENEKGWTKEINRVSFNGAPAKFDIRAWSPDHTKMGKGITLSNEEFQTMVDAFKGNLEHHHHHH

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

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

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	82	0	0	100.0
B	B	82	0	0	100.0

Content subtype: combined_17175_2l3a.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	931		100.0 (chain: A, length: 82)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	2806 (1)	noe	100.0 (chain: A, length: 82), 100.0 (chain: B, length: 82)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	112 (1)	hbond	41.5 (chain: A, length: 82), 41.5 (chain: B, length: 82)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	172 (172)	.	67.1 (chain: A, length: 82), 67.1 (chain: B, length: 82)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 82, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 481
  - ¹³C chemical shifts: 358
  - ¹⁵N chemical shifts: 92
- 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)
14	HIS	ND1	172.9
14	HIS	NE2	176.6
21	ASN	CG	176.9
30	ASN	CG	177.1
31	ARG	HH21	6.39
35	ASN	CG	177.6
50	HIS	ND1	180.5
50	HIS	NE2	175.9
61	ASN	CG	176.0
65	GLN	CD	180.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	515	480	93.2
¹³C chemical shifts	385	353	91.7
¹⁵N chemical shifts	90	88	97.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	167	166	99.4
¹³C chemical shifts	164	161	98.2
¹⁵N chemical shifts	80	79	98.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	348	314	90.2
¹³C chemical shifts	221	192	86.9
¹⁵N chemical shifts	10	9	90.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	37	37	100.0
¹³C chemical shifts	37	37	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	58	37	63.8
¹³C chemical shifts	56	33	58.9
¹⁵N chemical shifts	2	2	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 82, Sequence coverage: 100.0%
  - Entity_assembly_ID: B, Chain length: 82, Sequence coverage: 100.0%
- Total number of restraints: 2803
- Weight of restraints: 1.0 (2803)
- Potential type of restraints: square-well-parabolic (2803)
- Range of distance target values: 2.44, 3.92 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
- 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: 82, Sequence coverage: 41.5%
    - Entity_assembly_ID: B, Chain length: 82, Sequence coverage: 41.5%
  - Total number of restraints: 112
  - Weight of restraints: 1.0 (112)
  - Potential type of restraints: square-well-parabolic (112)
  - Range of distance target values: 2.0, 3.0 (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_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 82, Sequence coverage: 67.1%
  - Entity_assembly_ID: B, Chain length: 82, Sequence coverage: 67.1%
- Total number of restraints: 172
- Total number of restraints per polymer type: 172
- Weight of restraints: 1.0 (172)
- Potential type of restraints: square-well-parabolic (172)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

Keywords Northeast Structural Genomics Consortium (NESG), Solution NMR, Streptococcus pneumoniae, hepothetical homodimer protein SP_0782 (7-79), NMR solution structure, homodimer protein SP_0782 (7-79)

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BMRB: 17175

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. SP 0782 homodimer, : 1 : 2 : 5 entities Detail

Experiments performed 19 experiments Detail

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NMR combined restraints 5 contents Detail