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BMRB: 17900

2LIO

Solution NMR Structure of BfR322 from Bacteroides fragilis, Northeast Structural Genomics Consortium Target BfR322

Authors

Mills, J.L., Lee, H.W., Lee, D., Ciccosanti, C., Janjua, H., Nair, R., Rost, B., Acton, T.B., Xiao, R., Everett, J.K., Prestegard, J.H., Montelione, G.T., Szyperski, T.

Assembly

BfR322

Entity

1. BfR322 (polymer, Thiol state: all free), 136 monomers, 16097.75 Da Detail

MKKEKIHLEY LLNATSKNIL WSAISTPTGL EDWFADKVVS DDKTVTFCWG KTEQRQAGIV AIRAYSFIRF HWLDDENERD YFEIKMSYNE LTGDYVLEIT DFSEADEADD LKELWDSQVS KLRRTCGFLE HHHHHH

Formula weight

16097.75 Da

Source organism

Bacteroides fragilis

Exptl. method

solution NMR

Refine. method

simulated annealing, simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 93.4 %, Completeness: 83.0 %, Completeness (bb): 89.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.0 % (1357 of 1634)	82.6 % (696 of 843)	82.3 % (530 of 644)	89.1 % (131 of 147)
Backbone	89.6 % (729 of 814)	89.1 % (246 of 276)	89.8 % (362 of 403)	89.6 % (121 of 135)
Sidechain	78.7 % (748 of 951)	79.4 % (450 of 567)	77.4 % (288 of 372)	83.3 % (10 of 12)
Aromatic	56.4 % (114 of 202)	63.4 % (64 of 101)	46.9 % (45 of 96)	100.0 % (5 of 5)
Methyl	91.3 % (126 of 138)	94.2 % (65 of 69)	88.4 % (61 of 69)

1. BfR322

MKKEKIHLEY LLNATSKNIL WSAISTPTGL EDWFADKVVS DDKTVTFCWG KTEQRQAGIV AIRAYSFIRF HWLDDENERD YFEIKMSYNE LTGDYVLEIT DFSEADEADD LKELWDSQVS KLRRTCGFLE HHHHHH

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 0.65 mM [U-100% 13C; U-100% 15N] BfR322, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	BfR322	[U-100% 13C; U-100% 15N]	0.65 mM
2	sodium chloride	natural abundance	100 mM
3	DTT	natural abundance	5 mM
4	sodium azide	natural abundance	0.02 %
5	TRIS	natural abundance	10 mM
6	H2O	natural abundance	95 %
7	D2O	natural abundance	5 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 0.86 mM [U-5% 13C; U-100% 15N] BfR322, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
8	BfR322	[U-5% 13C; U-100% 15N]	0.86 mM
9	sodium chloride	natural abundance	100 mM
10	DTT	natural abundance	5 mM
11	sodium azide	natural abundance	0.02 %
12	TRIS	natural abundance	10 mM
13	H2O	natural abundance	95 %
14	D2O	natural abundance	5 %

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 0.29 mM [U-5% 13C; U-100% 15N] BfR322, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
15	BfR322	[U-10% 13C; U-100% 15N]	0.86 mM
16	sodium chloride	natural abundance	100 mM
17	DTT	natural abundance	5 mM
18	sodium azide	natural abundance	0.02 %
19	TRIS	natural abundance	10 mM
20	phage	natural abundance	12.5 mg/mL
21	H2O	natural abundance	95 %
22	D2O	natural abundance	5 %

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: -0.18 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: -0.18 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: -0.15 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: 0.15 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2011-09-18

Related entities 1. BfR322, : 1 entities Detail

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC