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BMRB: 15829

2K5D

SOLUTION NMR STRUCTURE OF SAG0934 from Streptococcus agalactiae. NORTHEAST STRUCTURAL GENOMICS TARGET SaR32[1-108].

Authors

Aramini, J.M., Rossi, P., Zhao, L., Foote, E.L., Jiang, M., Xiao, R., Sharma, S., Swapna, G.V.T., Nair, R., Everett, J.K., Acton, T.B., Rost, B., Montelione, G.T.

Assembly

SaR32

Entity

1. SaR32 (polymer, Thiol state: not present), 116 monomers, 13205.73 Da Detail

MMRLANGIVL DKDTTFGELK FSALRREVRI QNEDGSVSDE IKERTYDLKS KGQGRMIQVS IPASVPLKEF DYNARVELIN PIADTVATAT YQGADVDWYI KADDIVLTLE HHHHHH

Formula weight

13205.73 Da

Source organism

Streptococcus agalactiae

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 94.8 %, Completeness: 92.0 %, Completeness (bb): 92.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.0 % (1238 of 1346)	91.2 % (635 of 696)	92.6 % (489 of 528)	93.4 % (114 of 122)
Backbone	92.5 % (638 of 690)	90.6 % (213 of 235)	93.6 % (320 of 342)	92.9 % (105 of 113)
Sidechain	91.8 % (703 of 766)	91.5 % (422 of 461)	91.9 % (272 of 296)	100.0 % (9 of 9)
Aromatic	69.4 % (68 of 98)	67.3 % (33 of 49)	70.8 % (34 of 48)	100.0 % (1 of 1)
Methyl	99.3 % (139 of 140)	98.6 % (69 of 70)	100.0 % (70 of 70)

1. SaR32

MMRLANGIVL DKDTTFGELK FSALRREVRI QNEDGSVSDE IKERTYDLKS KGQGRMIQVS IPASVPLKEF DYNARVELIN PIADTVATAT YQGADVDWYI KADDIVLTLE HHHHHH

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details CN-double labeled SaR32 NMR sample in water

#	Name	Isotope labeling	Concentration
1	SaR32	[U-100% 13C; U-100% 15N]	0.46 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	DTT	natural abundance	10 mM
5	calcium chloride	natural abundance	5 mM
6	sodium azide	natural abundance	0.02 %
7	H2O	natural abundance	95 %
8	D2O	[U-100% 2H]	5 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details CN-double labeled SaR32 NMR sample in D2O

#	Name	Isotope labeling	Concentration
9	SaR32	[U-100% 13C; U-100% 15N]	0.46 mM
10	MES	natural abundance	20 mM
11	sodium chloride	natural abundance	100 mM
12	DTT	natural abundance	10 mM
13	calcium chloride	natural abundance	5 mM
14	sodium azide	natural abundance	0.02 %
15	D2O	[U-100% 2H]	100 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details N15-labeled SaR32 NMR sample in water

#	Name	Isotope labeling	Concentration
16	SaR32	[U-5% 13C; U-100% 15N]	0.57 mM
17	MES	natural abundance	20 mM
18	sodium chloride	natural abundance	100 mM
19	DTT	natural abundance	10 mM
20	calcium chloride	natural abundance	5 mM
21	sodium azide	natural abundance	0.02 %
22	D2O	[U-100% 2H]	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: -0.21 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	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: -0.21 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	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.0 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: 0.49 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2K5D, Strand ID: A Detail

Release date

2009-05-06

Citation

SOLUTION NMR STRUCTURE OF SAG0934 from Streptococcus agalactiae. NORTHEAST STRUCTURAL GENOMICS TARGET SaR32[1-108]
Aramini, J.M., Rossi, P., Zhao, L., Foote, E.L., Jiang, M., Xiao, R., Sharma, S., Swapna, G.V.T., Nair, R., Everett, J.K., Acton, T.B., Rost, B., Montelione, G.T.
Not known