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BMRB: 17025

2L01

Solution NMR Structure of protein BVU3908 from Bacteroides vulgatus, Northeast Structural Genomics Consortium Target BvR153

Authors

Eletsky, A., Lee, H., Wang, D., Ciccosanti, C., Hamilton, K., Acton, T.B., Xiao, R., Everett, J.K., Prestegard, J.H., Montelione, G.T., Szyperski, T.

Assembly

BvR153

Entity

1. BvR153 (polymer, Thiol state: not present), 77 monomers, 8757.100 × 2 Da Detail

MKMLKEKAGA LAGQIWEALN GTEGLTQKQI KKATKLKADK DFFLGLGWLL REDKVVTSEV EGEIFVKLVL EHHHHHH

Total weight

17514.2 Da

Max. entity weight

8757.1 Da

Source organism

Phocaeicola vulgatus

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 94.8 %, Completeness: 93.1 %, Completeness (bb): 93.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	93.1 % (873 of 938)	93.2 % (455 of 488)	92.9 % (341 of 367)	92.8 % (77 of 83)
Backbone	93.5 % (432 of 462)	93.2 % (150 of 161)	94.2 % (211 of 224)	92.2 % (71 of 77)
Sidechain	92.3 % (504 of 546)	93.3 % (305 of 327)	90.6 % (193 of 213)	100.0 % (6 of 6)
Aromatic	67.9 % (53 of 78)	69.2 % (27 of 39)	64.9 % (24 of 37)	100.0 % (2 of 2)
Methyl	100.0 % (96 of 96)	100.0 % (48 of 48)	100.0 % (48 of 48)

1. BvR153

MKMLKEKAGA LAGQIWEALN GTEGLTQKQI KKATKLKADK DFFLGLGWLL REDKVVTSEV EGEIFVKLVL EHHHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.2 mM [U-100% 13C; U-100% 15N] BvR153, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	BvR153	[U-100% 13C; U-100% 15N]	1.2 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	sodium azide	natural abundance	0.02 %
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.1 mM [U-5% 13C; U-100% 15N] BvR153, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
8	BvR153	[U-5% 13C; U-100% 15N]	1.1 mM
9	MES	natural abundance	20 mM
10	sodium chloride	natural abundance	100 mM
11	calcium chloride	natural abundance	5 mM
12	sodium azide	natural abundance	0.02 %
13	H2O	natural abundance	90 %
14	D2O	natural abundance	10 %

Sample #3

Solvent system 88% H2O/12% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 0.7 mM [U-5% 13C; U-100% 15N] BvR153, 80% H2O/20% D2O

#	Name	Isotope labeling	Concentration
15	BvR153	[U-5% 13C; U-100% 15N]	0.7 mM
16	MES	natural abundance	13 mM
17	sodium chloride	natural abundance	67 mM
18	calcium chloride	natural abundance	3.4 mM
19	sodium azide	natural abundance	0.013 %
20	C12E5 polyethylene glycol	natural abundance	4 %
21	hexanol	natural abundance	4 %
22	H2O	natural abundance	80 %
23	D2O	natural abundance	20 %

Sample #4

Solvent system 80% H2O/20% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.0 mM [U-5% 13C; U-100% 15N] BvR153, 80% H2O/20% D2O in positively charged compressed polyacrylamide gel

#	Name	Isotope labeling	Concentration
24	BvR153	[U-5% 13C; U-100% 15N]	1.0 mM
25	MES	natural abundance	18 mM
26	sodium chloride	natural abundance	92 mM
27	calcium chloride	natural abundance	34.6 mM
28	sodium azide	natural abundance	0.018 %
29	H2O	natural abundance	80 %
30	D2O	natural abundance	20 %

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: 0.07 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: 0.07 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: 0.02 ppm, Outliers: 2 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: -0.18 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2L01, Strand ID: A, B Detail

Release date

2010-08-22

Citation

Solution NMR structures reveal unique homodimer formation by a winged helix-turn-helix motif and provide first structures for protein domain family PF10771
Eletsky, A., Lee, H., Wang, D., Ciccosanti, C., Hamilton, K., Acton, T.B., Xiao, R., Everett, J.K., Prestegard, J.H., Montelione, G.T., Szyperski, T.
J. Struct. Funct. Genomics (2012), 13, 1-7, PubMed 22223187 , DOI 10.1007/s10969-011-9121-3 , Abstract

Related entities 1. BvR153, : 1 : 1 entities Detail

Experiments performed 16 experiments Detail

1 2D 1H-15N HSQC