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BMRB: 16988

2KYW

Solution NMR Structure of a domain of adhesion exoprotein from Pediococcus pentosaceus, Northeast Structural Genomics Consortium Target PtR41O

Authors

He, Y., Eletsky, A., Mills, J.L., Wang, H., Ciccosanti, C., Janjua, H., Acton, T.B., Xiao, R., Everett, J.K., Lee, H., Prestegard, J.H., Montelione, G.T., Szyperski, T.

Assembly

PtR41O

Entity

1. PtR41O (polymer, Thiol state: not present), 87 monomers, 9296.822 Da Detail

MDEDATITYV DDDKGGAQVG DIVTVTGKTD DSTTYTVTIP DGYEYVGTDG GVVSSDGKTV TITFAADDSD NVVIHLKHGL EHHHHHH

Formula weight

9296.822 Da

Source organism

Pediococcus pentosaceus

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 95.4 %, Completeness: 93.5 %, Completeness (bb): 95.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	93.5 % (839 of 897)	93.5 % (416 of 445)	93.1 % (339 of 364)	95.5 % (84 of 88)
Backbone	95.2 % (495 of 520)	95.6 % (175 of 183)	94.8 % (238 of 251)	95.3 % (82 of 86)
Sidechain	91.9 % (417 of 454)	92.0 % (241 of 262)	91.6 % (174 of 190)	100.0 % (2 of 2)
Aromatic	67.6 % (50 of 74)	67.6 % (25 of 37)	67.6 % (25 of 37)
Methyl	100.0 % (106 of 106)	100.0 % (53 of 53)	100.0 % (53 of 53)

1. PtR41O

MDEDATITYV DDDKGGAQVG DIVTVTGKTD DSTTYTVTIP DGYEYVGTDG GVVSSDGKTV TITFAADDSD NVVIHLKHGL EHHHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	PtR41O	[U-100% 13C; U-100% 15N]	1.0 mM
2	sodium chloride	natural abundance	100 mM
3	calcium chloride	natural abundance	5 mM
4	DTT	natural abundance	10 mM
5	MES	natural abundance	20 mM
6	NaN3	natural abundance	0.02 % v/v
7	DSS	natural abundance	50 uM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
10	PtR41O	[U-5% 13C; U-100% 15N]	1.2 mM
11	sodium chloride	natural abundance	100 mM
12	calcium chloride	natural abundance	5 mM
13	DTT	natural abundance	10 mM
14	MES	natural abundance	20 mM
15	NaN3	natural abundance	0.02 % v/v
16	DSS	natural abundance	50 uM
17	H2O	natural abundance	90 %
18	D2O	natural abundance	10 %

Sample #3

Solvent system 83% H2O/17% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
19	PtR41O	[U-5% 13C; U-100% 15N]	0.66 mM
20	sodium chloride	natural abundance	66 mM
21	calcium chloride	natural abundance	3.3 mM
22	DTT	natural abundance	6.6 mM
23	MES	natural abundance	13.2 mM
24	NaN3	natural abundance	0.0132 % v/v
25	DSS	natural abundance	33 uM
26	poly ethylene glycol	natural abundance	4 % v/v
27	H2O	natural abundance	83 %
28	D2O	natural abundance	17 %

Sample #4

Solvent system 83% H2O/17% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
29	PtR41O	[U-5% 13C; U-100% 15N]	0.66 mM
30	sodium chloride	natural abundance	66 mM
31	calcium chloride	natural abundance	3.3 mM
32	DTT	natural abundance	6.6 mM
33	MES	natural abundance	13.2 mM
34	NaN3	natural abundance	0.0132 % v/v
35	DSS	natural abundance	33 uM
36	Pf1 phage	natural abundance	13.25 mg/mL
37	H2O	natural abundance	83 %
38	D2O	natural abundance	17 %

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: 0.05 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: 0.05 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: -0.09 ppm, Outliers: 1 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: 0.44 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 16 models in PDB: 2KYW, Strand ID: A Detail

Release date

2010-08-09

Citation

Solution NMR Structure of a domain of adhesion exoprotein from Pediococcus pentosaceus, Northeast Structural Genomics Consortium Target PtR41O
He, Y., Eletsky, A., Mills, J.L., Wang, H., Ciccosanti, C., Janjua, H., Acton, T.B., Xiao, R., Everett, J.K., Lee, H., Prestegard, J.H., Montelione, G.T., Szyperski, T.
Not known

Related entities 1. PtR41O, : 1 : 1 entities Detail

Experiments performed 15 experiments Detail

1 2D 1H-15N HSQC