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BMRB: 16043

2KEW

The solution structure of Bacillus subtilis SR211 by NMR spectroscopy

Authors

Mercier, K.A., Mueller, G.A., Powers, R.

Assembly

SR211

Entity

1. SR211 (polymer, Thiol state: not present), 152 monomers, 17184.07 Da Detail

MAQNNENALP DITKSITLEA PIQKVWETVS TSEGIAKWFM PNDFQLKEGQ EFHLQSPFGP SPCKVLAVQA PTELSFEWDT EGWVVTFQLE DLGEKTGFTL IHSGWKEPNQ VIGKANEKSS VVRGKMDGGW TGIVNERLRK AVEELEHHHH HH

Formula weight

17184.07 Da

Source organism

Bacillus subtilis

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 84.9 %, Completeness: 67.1 %, Completeness (bb): 79.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	67.1 % (1205 of 1796)	63.2 % (590 of 934)	70.7 % (493 of 697)	73.9 % (122 of 165)
Backbone	79.9 % (716 of 896)	80.2 % (247 of 308)	79.1 % (351 of 444)	81.9 % (118 of 144)
Sidechain	56.8 % (591 of 1040)	54.2 % (339 of 626)	63.1 % (248 of 393)	19.0 % (4 of 21)
Aromatic	26.4 % (46 of 174)	28.7 % (25 of 87)	23.5 % (19 of 81)	33.3 % (2 of 6)
Methyl	78.3 % (119 of 152)	78.9 % (60 of 76)	77.6 % (59 of 76)

1. SR211

MAQNNENALP DITKSITLEA PIQKVWETVS TSEGIAKWFM PNDFQLKEGQ EFHLQSPFGP SPCKVLAVQA PTELSFEWDT EGWVVTFQLE DLGEKTGFTL IHSGWKEPNQ VIGKANEKSS VVRGKMDGGW TGIVNERLRK AVEELEHHHH HH

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SR211	[U-100% 13C; U-100% 15N]		1 mM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %
5	sodium azide	natural abundance		0.02 %
6	DTT	natural abundance		10 mM
7	sodium chloride	natural abundance		100 mM
8	calcium chloride	natural abundance		5 mM

Release date

2009-07-21

Citation

(1)H, (13)C, and (15)N NMR assignments for the Bacillus subtilis yndB START domain
Mercier, K.A., Mueller, G.A., Acton, T.B., Xiao, R., Montelione, G.T., Powers, R.
Biomol. NMR Assign. (2009), 3, 191-194, PubMed 19888688 , DOI 10.1007/s12104-009-9172-6 , Abstract

Related entities 1. SR211, : 1 : 1 : 3 entities Detail

Experiments performed 14 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SR211	[U-100% 13C; U-100% 15N]		1 mM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %
5	sodium azide	natural abundance		0.02 %
6	DTT	natural abundance		10 mM
7	sodium chloride	natural abundance		100 mM
8	calcium chloride	natural abundance		5 mM

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SR211	[U-100% 13C; U-100% 15N]		1 mM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %
5	sodium azide	natural abundance		0.02 %
6	DTT	natural abundance		10 mM
7	sodium chloride	natural abundance		100 mM
8	calcium chloride	natural abundance		5 mM

3 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SR211	[U-100% 13C; U-100% 15N]		1 mM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %
5	sodium azide	natural abundance		0.02 %
6	DTT	natural abundance		10 mM
7	sodium chloride	natural abundance		100 mM
8	calcium chloride	natural abundance		5 mM

4 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SR211	[U-100% 13C; U-100% 15N]		1 mM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %
5	sodium azide	natural abundance		0.02 %
6	DTT	natural abundance		10 mM
7	sodium chloride	natural abundance		100 mM
8	calcium chloride	natural abundance		5 mM

5 3D HNCO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SR211	[U-100% 13C; U-100% 15N]		1 mM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %
5	sodium azide	natural abundance		0.02 %
6	DTT	natural abundance		10 mM
7	sodium chloride	natural abundance		100 mM
8	calcium chloride	natural abundance		5 mM

6 3D HNCA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SR211	[U-100% 13C; U-100% 15N]		1 mM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %
5	sodium azide	natural abundance		0.02 %
6	DTT	natural abundance		10 mM
7	sodium chloride	natural abundance		100 mM
8	calcium chloride	natural abundance		5 mM

7 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SR211	[U-100% 13C; U-100% 15N]		1 mM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %
5	sodium azide	natural abundance		0.02 %
6	DTT	natural abundance		10 mM
7	sodium chloride	natural abundance		100 mM
8	calcium chloride	natural abundance		5 mM

8 3D HN(CO)CA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SR211	[U-100% 13C; U-100% 15N]		1 mM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %
5	sodium azide	natural abundance		0.02 %
6	DTT	natural abundance		10 mM
7	sodium chloride	natural abundance		100 mM
8	calcium chloride	natural abundance		5 mM

9 3D H(CCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SR211	[U-100% 13C; U-100% 15N]		1 mM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %
5	sodium azide	natural abundance		0.02 %
6	DTT	natural abundance		10 mM
7	sodium chloride	natural abundance		100 mM
8	calcium chloride	natural abundance		5 mM

10 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SR211	[U-100% 13C; U-100% 15N]		1 mM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %
5	sodium azide	natural abundance		0.02 %
6	DTT	natural abundance		10 mM
7	sodium chloride	natural abundance		100 mM
8	calcium chloride	natural abundance		5 mM

11 3D HNHA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SR211	[U-100% 13C; U-100% 15N]		1 mM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %
5	sodium azide	natural abundance		0.02 %
6	DTT	natural abundance		10 mM
7	sodium chloride	natural abundance		100 mM
8	calcium chloride	natural abundance		5 mM

12 3D HCCH-COSY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SR211	[U-100% 13C; U-100% 15N]		1 mM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %
5	sodium azide	natural abundance		0.02 %
6	DTT	natural abundance		10 mM
7	sodium chloride	natural abundance		100 mM
8	calcium chloride	natural abundance		5 mM

13 3D 1H-15N NOESY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SR211	[U-100% 13C; U-100% 15N]		1 mM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %
5	sodium azide	natural abundance		0.02 %
6	DTT	natural abundance		10 mM
7	sodium chloride	natural abundance		100 mM
8	calcium chloride	natural abundance		5 mM

14 3D 1H-13C NOESY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SR211	[U-100% 13C; U-100% 15N]		1 mM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %
5	sodium azide	natural abundance		0.02 %
6	DTT	natural abundance		10 mM
7	sodium chloride	natural abundance		100 mM
8	calcium chloride	natural abundance		5 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr16043_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr16043_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1282		82.2 (chain: 1, length: 152)
1	Chemical shift references	chemical_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 152, Sequence coverage: 82.2%
- Total number of assignments
  - ¹³C chemical shifts: 477
  - ¹H chemical shifts: 686
  - ¹⁵N chemical shifts: 119
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1