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BMRB: 16561

2KPN

Solution NMR structure of a Bacterial Ig-like (Big_3) domain from Bacillus cereus. Northeast Structural Genomics Consortium target BcR147A.

Authors

Aramini, J.M., Wang, D., Ciccosanti, C.T., Janjua, H., Rost, B., Acton, T.B., Xiao, R., Swapna, G.V.T., Everett, J.K., Montelione, G.T.

Assembly

BcR147A

Entity

1. BcR147A (polymer, Thiol state: not present), 103 monomers, 11225.42 Da Detail

MGNGETSDLE PKLTVPVGAT IHVGDSFVPM AEVLAIDKED GDLTSKIKVD GEVDTTKAGT YVLTYTVTDS KGHEVTAKQT VTVKVREEVK NDKPILEHHH HHH

2. CA (non-polymer, Thiol state: not present), 40.078 Da

Total weight

11265.498 Da

Max. entity weight

11225.42 Da

Source organism

Bacillus cereus

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 94.2 %, Completeness: 92.4 %, Completeness (bb): 92.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.4 % (1051 of 1138)	92.3 % (536 of 581)	92.5 % (421 of 455)	92.2 % (94 of 102)
Backbone	92.6 % (565 of 610)	91.9 % (193 of 210)	93.4 % (281 of 301)	91.9 % (91 of 99)
Sidechain	92.3 % (575 of 623)	92.5 % (343 of 371)	92.0 % (229 of 249)	100.0 % (3 of 3)
Aromatic	55.2 % (32 of 58)	55.2 % (16 of 29)	55.2 % (16 of 29)
Methyl	99.2 % (131 of 132)	98.5 % (65 of 66)	100.0 % (66 of 66)

1. BcR147A

MGNGETSDLE PKLTVPVGAT IHVGDSFVPM AEVLAIDKED GDLTSKIKVD GEVDTTKAGT YVLTYTVTDS KGHEVTAKQT VTVKVREEVK NDKPILEHHH HHH

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	BcR147A	[U-100% 13C; U-100% 15N]	0.94 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	200 mM
4	calcium chloride	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	sodium azide	natural abundance	0.02 %
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	BcR147A	[U-5% 13C; U-100% 15N]	0.78 mM
11	MES	natural abundance	20 mM
12	sodium chloride	natural abundance	200 mM
13	calcium chloride	natural abundance	5 mM
14	DTT	natural abundance	10 mM
15	sodium azide	natural abundance	0.02 %
16	DSS	natural abundance	50 uM
17	H2O	natural abundance	90 %
18	D2O	natural abundance	10 %

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: 0.01 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: 0.01 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: 0.49 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

Release date

2010-09-16

Citation

Solution NMR structure of a Bacterial Ig-like (Big_3) domain from Bacillus cereus. Northeast Structural Genomics Consortium target BcR147A
Aramini, J.M., Wang, D., Ciccosanti, C.T., Janjua, H., Rost, B., Acton, T.B., Xiao, R., Swapna, G.V.T., Everett, J.K., Montelione, G.T.
Not known

Related entities 1. BcR147A, : 1 : 8 entities Detail

Experiments performed 17 experiments Detail

1 2D 1H-15N HSQC