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BMRB: 16107

2KD7

Solution NMR structure of F5/8 type C-terminal domain of a putative chitobiase from Bacteroides thetaiotaomicron. Northeast Structural Genomics Consortium target BtR324B

Authors

Eletsky, A., Mills, J.L., Lee, H., Lee, D., Jiang, M., Ciccosanti, C., Xiao, R., Nair, R., Everett, J.K., Swapna, G., Acton, T.B., Rost, B., Montelione, G.T., Prestegard, J.H., Szyperski, T.

Assembly

btr324b

Entity

1. btr324b (polymer, Thiol state: all free), 159 monomers, 17529.37 Da Detail

MGTTISKSGW EVLSFTTQEA SGEGAGNGLA KCLIDGDTET FWHAKWQGGS DPLPYDIVID MKQNIQIAQV ELLPRGRGSN NPIKVVEFAA SEDNVNWTPI GRFGFTNQDA ALEYYVKSIK ARYIRLTIPD DGGNSTVAAI RELDVKGTII NLEHHHHHH

Formula weight

17529.37 Da

Source organism

Bacteroides thetaiotaomicron

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

RDCs, assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 99.4 %, Completeness: 96.0 %, Completeness (bb): 98.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	96.0 % (1737 of 1809)	96.4 % (898 of 932)	94.8 % (668 of 705)	99.4 % (171 of 172)
Backbone	98.5 % (928 of 942)	97.3 % (319 of 328)	99.1 % (457 of 461)	99.3 % (152 of 153)
Sidechain	94.2 % (951 of 1010)	95.9 % (579 of 604)	91.2 % (353 of 387)	100.0 % (19 of 19)
Aromatic	72.8 % (115 of 158)	84.8 % (67 of 79)	58.7 % (44 of 75)	100.0 % (4 of 4)
Methyl	98.9 % (176 of 178)	97.8 % (87 of 89)	100.0 % (89 of 89)

1. btr324b

MGTTISKSGW EVLSFTTQEA SGEGAGNGLA KCLIDGDTET FWHAKWQGGS DPLPYDIVID MKQNIQIAQV ELLPRGRGSN NPIKVVEFAA SEDNVNWTPI GRFGFTNQDA ALEYYVKSIK ARYIRLTIPD DGGNSTVAAI RELDVKGTII NLEHHHHHH

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1.0 atm, Temperature 298 K, pH 4.5

#	Name	Isotope labeling	Concentration
1	btr324b	[U-100% 13C; U-100% 15N]	1.1 mM
2	ammonium acetate	natural abundance	20 mM
3	sodium chloride	natural abundance	200 mM
4	calcium chloride	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	sodium azide	natural abundance	0.02 mM

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1.0 atm, Temperature 298 K, pH 4.5

#	Name	Isotope labeling	Concentration
7	btr324b	[U-5% 13C; U-100% 15N]	1.1 mM
8	ammonium acetate	natural abundance	20 mM
9	sodium chloride	natural abundance	200 mM
10	calcium chloride	natural abundance	5 mM
11	DTT	natural abundance	10 mM
12	sodium azide	natural abundance	0.02 mM

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1.0 atm, Temperature 298 K, pH 4.5, Details Compressed polyacrylamide gel

#	Name	Isotope labeling	Concentration
13	btr324b	[U-5% 13C; U-100% 15N]	1.1 mM
14	ammonium acetate	natural abundance	20 mM
15	sodium chloride	natural abundance	200 mM
16	calcium chloride	natural abundance	5 mM
17	DTT	natural abundance	10 mM
18	sodium azide	natural abundance	0.02 mM

Sample #4

Solvent system 95% H2O/5% D2O, Pressure 1.0 atm, Temperature 298 K, pH 4.5

#	Name	Isotope labeling	Concentration
19	btr324b	[U-5% 13C; U-100% 15N]	1.1 mM
20	ammonium acetate	natural abundance	20 mM
21	sodium chloride	natural abundance	200 mM
22	calcium chloride	natural abundance	5 mM
23	DTT	natural abundance	10 mM
24	sodium azide	natural abundance	0.02 mM

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
³¹P	DSS	methyl protons	null	indirect	0.4048086

Referencing offset: 0.23 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
³¹P	DSS	methyl protons	null	indirect	0.4048086

Referencing offset: 0.23 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
³¹P	DSS	methyl protons	null	indirect	0.4048086

Referencing offset: -0.06 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	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291
³¹P	DSS	methyl protons	null	indirect	0.4048086

Referencing offset: 0.67 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2KD7, Strand ID: A Detail

RDC

137 RDC values in 1 lists
Field strength (¹H) 599.7664 MHz, Pressure 1.0 atm, Temperature 298 K, pH 4.5 Detail

Release date

2009-03-01

Citation

Solution NMR structure of F5/8 type C-terminal domain of a putative chitobiase from Bacteroides thetaiotaomicron
Eletsky, A., Mills, J.L., Lee, H., Lee, D., Jiang, M., Ciccosanti, C., Xiao, R., Nair, R., Everett, J.K., Swapna, G., Acton, T.B., Rost, B., Montelione, G.T., Prestegard, J.H., Szyperski, T.
Proteins: Struct. Funct. Genet.

Related entities 1. btr324b, : 1 : 2 : 34 entities Detail

Experiments performed 26 experiments Detail

1 2D 1H-15N HSQC