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BMRB: 15678

2K1H

Chemical Shift assignment of SeR13 from Staphylococcus Epidermidis, North East Structural Genomics Consortium Target SeR13

Authors

Lee, H., Wylie, G., Bansal, S., Wang, X., Shastry, R., Jiang, M., Cunningham, K., Ma, L., Xiao, R., Liu, J., Baran, M.C., Swapna, G., Acton, T.B., Rost, B., Montelione, G.T., Prestegard, J.H.

Assembly

SeR13

Entity

1. SeR13 (polymer, Thiol state: all free), 94 monomers, 10949.95 Da Detail

MEIIAISETP NHNTMKVSLS EPRQDNSFTT YTAAQEGQPE FINRLFEIEG VKSIFYVLDF ISIDKEDNAN WNELLPQIEN TFAKSNLEHH HHHH

Formula weight

10949.95 Da

Source organism

Staphylococcus epidermidis

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, RDCs

Chem. Shift Complete

Sequence coverage: 94.7 %, Completeness: 78.2 %, Completeness (bb): 93.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	78.2 % (879 of 1124)	75.3 % (439 of 583)	81.0 % (354 of 437)	82.7 % (86 of 104)
Backbone	93.5 % (520 of 556)	93.5 % (174 of 186)	93.6 % (262 of 280)	93.3 % (84 of 90)
Sidechain	67.6 % (446 of 660)	66.8 % (265 of 397)	71.9 % (179 of 249)	14.3 % (2 of 14)
Aromatic	21.6 % (25 of 116)	32.8 % (19 of 58)	10.5 % (6 of 57)	0.0 % (0 of 1)
Methyl	86.2 % (81 of 94)	83.0 % (39 of 47)	89.4 % (42 of 47)

1. SeR13

MEIIAISETP NHNTMKVSLS EPRQDNSFTT YTAAQEGQPE FINRLFEIEG VKSIFYVLDF ISIDKEDNAN WNELLPQIEN TFAKSNLEHH HHHH

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	SeR13	[U-100% 13C; U-100% 15N]	1.07 mM
2	sodium azide	natural abundance	0.2 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	sodium chloride	natural abundance	100 mM
6	MES	natural abundance	20 mM

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
7	SeR13	[U-100% 13C; U-100% 15N]	0.86 mM
8	sodium azide	natural abundance	0.2 %
9	DTT	natural abundance	100 mM
10	CaCl2	natural abundance	5 mM
11	sodium chloride	natural abundance	100 mM
12	MES	natural abundance	20 mM
13	Negative Charged Poly Acrylamide Compressed Gel	natural abundance	7 %

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
14	SeR13	[U-100% 13C; U-100% 15N]	0.60 mM
15	sodium azide	natural abundance	0.2 %
16	DTT	natural abundance	100 mM
17	CaCl2	natural abundance	5 mM
18	sodium chloride	natural abundance	100 mM
19	MES	natural abundance	20 mM
20	DMPS/DHPC Mixture	natural abundance	7.5 %

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: -0.06 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

Referencing offset: -0.06 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

Referencing offset: -0.07 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: 0.22 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 10 models in PDB: 2K1H, Strand ID: A Detail

RDC

106 RDC values in 2 lists
Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 298 K, pH 6.5 Detail

Release date

2008-03-16

Citation

Three-dimensional structure of the weakly associated protein homodimer SeR13 using RDCs and paramagnetic surface mapping
Lee, H., Wylie, G., Bansal, S., Wang, X., Barb, A.W., Macnaughtan, M.A., Ertekin, A., Montelione, G.T., Prestegard, J.H.
Protein Sci. (2010), 19, 1673-1685, PubMed 20589905 , DOI 10.1002/pro.447 , Abstract

Related entities 1. SeR13, : 1 : 44 entities Detail

Experiments performed 13 experiments Detail

1 2D 1H-15N HSQC