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BMRB: 17008

2KZN

Solution NMR Structure of Peptide methionine sulfoxide reductase msrB from Bacillus subtilis, Northeast Structural Genomics Consortium Target SR10

Authors

Ertekin, A., Cooper, B., Ciccosanti, C., Rost, B., Acton, T.B., Xiao, R., Everett, J.K., Montelione, G.T., Rossi, P., Maglaqui, M., Janjua, H., Prestegard, J., Lee, H., Aramini, J.M.

Assembly

SR10

Entity

1. SR10 (polymer, Thiol state: all free), 151 monomers, 17666.43 Da Detail

MAYNKEEKIK SLNRMQYEVT QNNGTEPPFQ NEYWDHKEEG LYVDIVSGKP LFTSKDKFDS QCGWPSFTKP IEEEVEEKLD TSHGMIRTEV RSRTADSHLG HVFNDGPGPN GLRYCINSAA LRFVPKHKLK EEGYESYLHL FNKLEHHHHH H

Formula weight

17666.43 Da

Source organism

Bacillus subtilis

Exptl. method

solution NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 94.0 %, Completeness: 49.0 %, Completeness (bb): 78.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	49.0 % (889 of 1814)	29.3 % (279 of 953)	66.9 % (470 of 703)	88.6 % (140 of 158)
Backbone	78.3 % (697 of 890)	49.7 % (151 of 304)	93.7 % (415 of 443)	91.6 % (131 of 143)
Sidechain	30.4 % (324 of 1065)	19.7 % (128 of 649)	46.6 % (187 of 401)	60.0 % (9 of 15)
Aromatic	9.1 % (18 of 198)	11.1 % (11 of 99)	5.2 % (5 of 97)	100.0 % (2 of 2)
Methyl	77.2 % (88 of 114)	75.4 % (43 of 57)	78.9 % (45 of 57)

1. SR10

MAYNKEEKIK SLNRMQYEVT QNNGTEPPFQ NEYWDHKEEG LYVDIVSGKP LFTSKDKFDS QCGWPSFTKP IEEEVEEKLD TSHGMIRTEV RSRTADSHLG HVFNDGPGPN GLRYCINSAA LRFVPKHKLK EEGYESYLHL FNKLEHHHHH H

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details U-2H,13C,15N-selectively 1H Leu HD1,2;Val HG1,2;Ile HD1

#	Name	Isotope labeling	Concentration
1	SR10	[U-100% 13C; U-100% 15N; U-100% 2H]	0.8 mM
2	DTT	natural abundance	10 mM
3	sodium azide	natural abundance	0.02 %
4	calcium chloride	natural abundance	5 mM
5	sodium chloride	natural abundance	100 mM
6	protease inhibitor	natural abundance	1 na
7	MES	natural abundance	20 mM
8	DSS	natural abundance	50 uM
9	H2O	natural abundance	90 %
10	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
11	SR10	[U-5% 13C; U-100% 15N]	1.2 mM
12	DTT	natural abundance	10 mM
13	sodium azide	natural abundance	0.02 %
14	calcium chloride	natural abundance	5 mM
15	sodium chloride	natural abundance	100 mM
16	protease inhibitor	natural abundance	1 na
17	MES	natural abundance	20 mM
18	DSS	natural abundance	50 uM
19	H2O	natural abundance	90 %
20	D2O	natural abundance	10 %

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details Anisotropic sample containing phage

#	Name	Isotope labeling	Concentration
21	SR10	[U-5% 13C; U-100% 15N]	1.2 mM
22	DTT	natural abundance	10 mM
23	sodium azide	natural abundance	0.02 %
24	calcium chloride	natural abundance	5 mM
25	sodium chloride	natural abundance	200 mM
26	protease inhibitor	natural abundance	1 na
27	MES	natural abundance	20 mM
28	DSS	natural abundance	50 uM
29	H2O	natural abundance	90 %
30	D2O	natural abundance	10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: 0.34 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: 0.34 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: -0.26 ppm, Outliers: 3 Detail

Protein Blocks Logo

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

Release date

2010-07-06

Related entities 1. SR10, : 1 : 2 : 115 entities Detail

Experiments performed 16 experiments Detail

1 2D 1H-15N HSQC