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BMRB: 15846

2K5Q

NMR solution Structure of Membrane associated protein from Bacillus cereus: Northeast Structural Genomics Consortium Target: BcR97A

Authors

Swapna, G., Wang, D., Owens, L., Xiao, R., Liu, J., Baran, M.C., Everett, J., Acton, T.B., Rost, B., Montelione, G.T.

Assembly

Q812L6 PROTEIN

Entity

1. Q812L6 PROTEIN (polymer, Thiol state: not present), 105 monomers, 12427.83 Da Detail

MDLNRMGKDE YYVQITVDGK EVHSKADNGQ KYKDYEYKLT GFDKDGKEKE LEFTAQKNLR KEAFLRVYHS DKKGVSAWEE VKKDELPAKV KEKLGVKLEH HHHHH

Formula weight

12427.83 Da

Source organism

Bacillus cereus

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.2 %, Completeness: 93.7 %, Completeness (bb): 95.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	93.7 % (1212 of 1293)	93.9 % (642 of 684)	93.2 % (464 of 498)	95.5 % (106 of 111)
Backbone	95.1 % (597 of 628)	94.9 % (205 of 216)	95.1 % (293 of 308)	95.2 % (99 of 104)
Sidechain	92.9 % (709 of 763)	93.4 % (437 of 468)	92.0 % (265 of 288)	100.0 % (7 of 7)
Aromatic	74.6 % (91 of 122)	73.8 % (45 of 61)	75.0 % (45 of 60)	100.0 % (1 of 1)
Methyl	100.0 % (84 of 84)	100.0 % (42 of 42)	100.0 % (42 of 42)

1. BcR97A

MDLNRMGKDE YYVQITVDGK EVHSKADNGQ KYKDYEYKLT GFDKDGKEKE LEFTAQKNLR KEAFLRVYHS DKKGVSAWEE VKKDELPAKV KEKLGVKLEH HHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.25mM BcR97A, 10mM DTT, 50uM DSS, 10% D2O, 0.02% NaN3, 5mM CaCl2, 100mM NaCl, 20mM MES, protease inhibitors added.

#	Name	Isotope labeling	Concentration
1	BcR97A protein	[U-100% 13C; U-100% 15N]	1.25 (±0.2) mM
2	DTT	natural abundance	10 mM
3	DSS	natural abundance	50 uM
4	NaN3	natural abundance	0.02 %
5	CaCl2	natural abundance	5 mM
6	NaCl	natural abundance	100 uM
7	MES	natural abundance	20 mM
8	D2O	[U-2H]	10 %
9	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 0.77mM BcR97A, 10mM DTT, 50uM DSS, 10% D2O, 0.02% NaN3, 5mM CaCl2, 100mM NaCl, 20mM MES, protease inhibitors added.

#	Name	Isotope labeling	Concentration
10	BcR97A protein	[U-10% 13C; U-100% 15N]	0.77 (±0.2) mM
11	DTT	natural abundance	10 mM
12	DSS	natural abundance	50 uM
13	NaN3	natural abundance	0.02 %
14	CaCl2	natural abundance	5 mM
15	NaCl	natural abundance	100 uM
16	MES	natural abundance	20 mM
17	D2O	[U-2H]	10 %
18	H2O	natural abundance	90 %

LACS Plot; CA

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

Referencing offset: -0.13 ppm, Outliers: 2 Detail

LACS Plot; CB

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

Referencing offset: -0.13 ppm, Outliers: 2 Detail

LACS Plot; HA

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

Referencing offset: 0.04 ppm, Outliers: 2 Detail

LACS Plot; CO

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

Referencing offset: 0.33 ppm, Outliers: 1 Detail

Release date

2008-08-24

Citation

NMR solution Structure of Membrane associated protein from Bacillus cereus: Northeast Structural Genomics Consortium Target: BcR97A
Swapna, G., Wang, D.C., Owens, L., Xiao, R., Liu, J., Baran, M.C., Everett, J., Acton, T.B., Rost, B., Montelione, G.T.
Not known

Related entities 1. Q812L6 PROTEIN, : 1 : 3 entities Detail

Experiments performed 15 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz Equipped with a chilli probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.25mM BcR97A, 10mM DTT, 50uM DSS, 10% D2O, 0.02% NaN3, 5mM CaCl2, 100mM NaCl, 20mM MES, protease inhibitors added.

#	Name	Isotope labeling	Concentration
1	BcR97A protein	[U-100% 13C; U-100% 15N]	1.25 (±0.2) mM
2	DTT	natural abundance	10 mM
3	DSS	natural abundance	50 uM
4	NaN3	natural abundance	0.02 %
5	CaCl2	natural abundance	5 mM
6	NaCl	natural abundance	100 uM
7	MES	natural abundance	20 mM
8	D2O	[U-2H]	10 %
9	H2O	natural abundance	90 %

2 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz Equipped with a chilli probe

Sample

#	Name	Isotope labeling	Concentration
1	BcR97A protein	[U-100% 13C; U-100% 15N]	1.25 (±0.2) mM
2	DTT	natural abundance	10 mM
3	DSS	natural abundance	50 uM
4	NaN3	natural abundance	0.02 %
5	CaCl2	natural abundance	5 mM
6	NaCl	natural abundance	100 uM
7	MES	natural abundance	20 mM
8	D2O	[U-2H]	10 %
9	H2O	natural abundance	90 %

3 3D HNCO

Instrument

Varian INOVA - 600 MHz Equipped with a chilli probe

Sample

#	Name	Isotope labeling	Concentration
1	BcR97A protein	[U-100% 13C; U-100% 15N]	1.25 (±0.2) mM
2	DTT	natural abundance	10 mM
3	DSS	natural abundance	50 uM
4	NaN3	natural abundance	0.02 %
5	CaCl2	natural abundance	5 mM
6	NaCl	natural abundance	100 uM
7	MES	natural abundance	20 mM
8	D2O	[U-2H]	10 %
9	H2O	natural abundance	90 %

4 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz Equipped with a chilli probe

Sample

#	Name	Isotope labeling	Concentration
1	BcR97A protein	[U-100% 13C; U-100% 15N]	1.25 (±0.2) mM
2	DTT	natural abundance	10 mM
3	DSS	natural abundance	50 uM
4	NaN3	natural abundance	0.02 %
5	CaCl2	natural abundance	5 mM
6	NaCl	natural abundance	100 uM
7	MES	natural abundance	20 mM
8	D2O	[U-2H]	10 %
9	H2O	natural abundance	90 %

5 3D HNCACB

Instrument

Varian INOVA - 600 MHz Equipped with a chilli probe

Sample

#	Name	Isotope labeling	Concentration
1	BcR97A protein	[U-100% 13C; U-100% 15N]	1.25 (±0.2) mM
2	DTT	natural abundance	10 mM
3	DSS	natural abundance	50 uM
4	NaN3	natural abundance	0.02 %
5	CaCl2	natural abundance	5 mM
6	NaCl	natural abundance	100 uM
7	MES	natural abundance	20 mM
8	D2O	[U-2H]	10 %
9	H2O	natural abundance	90 %

6 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz Equipped with a chilli probe

Sample

#	Name	Isotope labeling	Concentration
1	BcR97A protein	[U-100% 13C; U-100% 15N]	1.25 (±0.2) mM
2	DTT	natural abundance	10 mM
3	DSS	natural abundance	50 uM
4	NaN3	natural abundance	0.02 %
5	CaCl2	natural abundance	5 mM
6	NaCl	natural abundance	100 uM
7	MES	natural abundance	20 mM
8	D2O	[U-2H]	10 %
9	H2O	natural abundance	90 %

7 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz Equipped with a chilli probe

Sample

#	Name	Isotope labeling	Concentration
1	BcR97A protein	[U-100% 13C; U-100% 15N]	1.25 (±0.2) mM
2	DTT	natural abundance	10 mM
3	DSS	natural abundance	50 uM
4	NaN3	natural abundance	0.02 %
5	CaCl2	natural abundance	5 mM
6	NaCl	natural abundance	100 uM
7	MES	natural abundance	20 mM
8	D2O	[U-2H]	10 %
9	H2O	natural abundance	90 %

8 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz Equipped with a chilli probe

Sample

#	Name	Isotope labeling	Concentration
1	BcR97A protein	[U-100% 13C; U-100% 15N]	1.25 (±0.2) mM
2	DTT	natural abundance	10 mM
3	DSS	natural abundance	50 uM
4	NaN3	natural abundance	0.02 %
5	CaCl2	natural abundance	5 mM
6	NaCl	natural abundance	100 uM
7	MES	natural abundance	20 mM
8	D2O	[U-2H]	10 %
9	H2O	natural abundance	90 %

9 3D HCCH-COSY

Instrument

Varian INOVA - 600 MHz Equipped with a chilli probe

Sample

#	Name	Isotope labeling	Concentration
1	BcR97A protein	[U-100% 13C; U-100% 15N]	1.25 (±0.2) mM
2	DTT	natural abundance	10 mM
3	DSS	natural abundance	50 uM
4	NaN3	natural abundance	0.02 %
5	CaCl2	natural abundance	5 mM
6	NaCl	natural abundance	100 uM
7	MES	natural abundance	20 mM
8	D2O	[U-2H]	10 %
9	H2O	natural abundance	90 %

10 3D 13C-edited_NOESY (arom)

Instrument

Varian INOVA - 600 MHz Equipped with a chilli probe

Sample

#	Name	Isotope labeling	Concentration
1	BcR97A protein	[U-100% 13C; U-100% 15N]	1.25 (±0.2) mM
2	DTT	natural abundance	10 mM
3	DSS	natural abundance	50 uM
4	NaN3	natural abundance	0.02 %
5	CaCl2	natural abundance	5 mM
6	NaCl	natural abundance	100 uM
7	MES	natural abundance	20 mM
8	D2O	[U-2H]	10 %
9	H2O	natural abundance	90 %

11 3D 1H-15N NOESY

Instrument

Bruker Avance - 600 MHz TXI probe

Sample

#	Name	Isotope labeling	Concentration
1	BcR97A protein	[U-100% 13C; U-100% 15N]	1.25 (±0.2) mM
2	DTT	natural abundance	10 mM
3	DSS	natural abundance	50 uM
4	NaN3	natural abundance	0.02 %
5	CaCl2	natural abundance	5 mM
6	NaCl	natural abundance	100 uM
7	MES	natural abundance	20 mM
8	D2O	[U-2H]	10 %
9	H2O	natural abundance	90 %

12 3D 13C-edited_NOESY (alpih)

Instrument

Bruker Avance - 600 MHz TXI probe

Sample

#	Name	Isotope labeling	Concentration
1	BcR97A protein	[U-100% 13C; U-100% 15N]	1.25 (±0.2) mM
2	DTT	natural abundance	10 mM
3	DSS	natural abundance	50 uM
4	NaN3	natural abundance	0.02 %
5	CaCl2	natural abundance	5 mM
6	NaCl	natural abundance	100 uM
7	MES	natural abundance	20 mM
8	D2O	[U-2H]	10 %
9	H2O	natural abundance	90 %

13 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz Equipped with a chilli probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 0.77mM BcR97A, 10mM DTT, 50uM DSS, 10% D2O, 0.02% NaN3, 5mM CaCl2, 100mM NaCl, 20mM MES, protease inhibitors added.

#	Name	Isotope labeling	Concentration
10	BcR97A protein	[U-10% 13C; U-100% 15N]	0.77 (±0.2) mM
11	DTT	natural abundance	10 mM
12	DSS	natural abundance	50 uM
13	NaN3	natural abundance	0.02 %
14	CaCl2	natural abundance	5 mM
15	NaCl	natural abundance	100 uM
16	MES	natural abundance	20 mM
17	D2O	[U-2H]	10 %
18	H2O	natural abundance	90 %

14 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz Equipped with a chilli probe

Sample

#	Name	Isotope labeling	Concentration
10	BcR97A protein	[U-10% 13C; U-100% 15N]	0.77 (±0.2) mM
11	DTT	natural abundance	10 mM
12	DSS	natural abundance	50 uM
13	NaN3	natural abundance	0.02 %
14	CaCl2	natural abundance	5 mM
15	NaCl	natural abundance	100 uM
16	MES	natural abundance	20 mM
17	D2O	[U-2H]	10 %
18	H2O	natural abundance	90 %

15 2D 1H-15N HSQC (NH2 only)

Instrument

Varian INOVA - 600 MHz Equipped with a chilli probe

Sample

#	Name	Isotope labeling	Concentration
10	BcR97A protein	[U-10% 13C; U-100% 15N]	0.77 (±0.2) mM
11	DTT	natural abundance	10 mM
12	DSS	natural abundance	50 uM
13	NaN3	natural abundance	0.02 %
14	CaCl2	natural abundance	5 mM
15	NaCl	natural abundance	100 uM
16	MES	natural abundance	20 mM
17	D2O	[U-2H]	10 %
18	H2O	natural abundance	90 %

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr15846_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: bmr15846_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1295		95.2 (chain: 1, length: 105)
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: 105, Sequence coverage: 95.2%
- Total number of assignments
  - ¹H chemical shifts: 726
  - ¹³C chemical shifts: 461
  - ¹⁵N chemical shifts: 108
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	684	642	93.9
¹³C chemical shifts	498	461	92.6
¹⁵N chemical shifts	114	108	94.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	216	205	94.9
¹³C chemical shifts	210	198	94.3
¹⁵N chemical shifts	104	98	94.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	468	437	93.4
¹³C chemical shifts	288	263	91.3
¹⁵N chemical shifts	10	10	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	44	42	95.5
¹³C chemical shifts	44	42	95.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	61	45	73.8
¹³C chemical shifts	60	44	73.3
¹⁵N chemical shifts	1	1	100.0

Keywords Bacillus cereus, BcR97A, Membrane associated protein, NESG, NMR solution structure

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Found 1 Document (0.869 seconds)

BMRB: 15846

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Q812L6 PROTEIN, : 1 : 3 entities Detail

Experiments performed 15 experiments Detail

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Chemical shift validation 3 contents Detail