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BMRB: 15456

2JUW

NMR Solution Structure of homodimer protein SO_2176 from Shewanella oneidensis. Northeast Structural Genomics Consortium Target SoR77.

Authors

Ramelot, T.A., John, C.R., Wang, D., Nwosu, C., Owens, L., Xiao, R., Liu, J., Baran, M.C., Swapna, G., Acton, T.B., Rost, B., Montelione, G.T., Kennedy, M.A.

Assembly

dimer

Entity

1. dimer (polymer, Thiol state: all free), 80 monomers, 8930.124 × 2 Da Detail

MAIQSKYSNT QVESLIAEIL VVLEKHKAPT DLSLMALGNC VTHLLERKVP SESRQAVAEQ FAKALAQSVK SNLEHHHHHH

Total weight

17860.248 Da

Max. entity weight

8930.124 Da

Source organism

Shewanella oneidensis

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.2 %, Completeness: 93.4 %, Completeness (bb): 95.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	93.4 % (866 of 927)	93.1 % (446 of 479)	93.4 % (338 of 362)	95.3 % (82 of 86)
Backbone	95.0 % (452 of 476)	94.3 % (150 of 159)	95.4 % (228 of 239)	94.9 % (74 of 78)
Sidechain	92.5 % (490 of 530)	92.5 % (296 of 320)	92.1 % (186 of 202)	100.0 % (8 of 8)
Aromatic	56.0 % (28 of 50)	56.0 % (14 of 25)	56.0 % (14 of 25)
Methyl	100.0 % (104 of 104)	100.0 % (52 of 52)	100.0 % (52 of 52)

1. protein

MAIQSKYSNT QVESLIAEIL VVLEKHKAPT DLSLMALGNC VTHLLERKVP SESRQAVAEQ FAKALAQSVK SNLEHHHHHH

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 5.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	ammonium acetate	natural abundance	20 (±2.0) mM
4	calcium chloride	natural abundance	5 (±0.5) mM
5	DTT	natural abundance	10 (±1.0) mM
6	sodium azide	natural abundance	0.02 (±0.002) %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 5.5 (±0.1), Details 50% NC labeled and 50% unlabeled protein mixed together to form mixed homodimer

#	Name	Isotope labeling	Concentration
7	protein	[U-100% 13C; U-100% 15N]	0.5 (±0.05) mM
8	protein	natural abundance	0.5 (±0.05) mM
9	sodium chloride	natural abundance	100 (±10.0) mM
10	ammonium acetate	natural abundance	20 (±2.0) mM
11	calcium chloride	natural abundance	5 (±0.5) mM
12	DTT	natural abundance	10 (±1.0) mM
13	sodium azide	natural abundance	0.02 (±0.002) %

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 5.5 (±0.1)

#	Name	Isotope labeling	Concentration
14	protein	[U-5% 13C; U-100% 15N]	1 (±0.1) mM
15	sodium chloride	natural abundance	100 (±10.0) mM
16	ammonium acetate	natural abundance	20 (±2.0) mM
17	calcium chloride	natural abundance	5 (±0.5) mM
18	DTT	natural abundance	10 (±1.0) mM
19	sodium azide	natural abundance	0.02 (±0.002) %

Sample #4

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 5.5 (±0.1)

#	Name	Isotope labeling	Concentration
20	protein	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
21	sodium chloride	natural abundance	100 (±10.0) mM
22	ammonium acetate	natural abundance	20 (±2.0) mM
23	calcium chloride	natural abundance	5 (±0.5) mM
24	DTT	natural abundance	10 (±1.0) mM
25	sodium azide	natural abundance	0.02 (±0.002) %

Protein Blocks Logo

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

Release date

2007-09-16

Citation

NMR Solution Structure of homodimer protein SO_2176 from Shewanella oneidensis. Northeast Structural Genomics Consortium Target SoR77
Ramelot, T.A., Cort, J.R., Montelione, G.A., Kennedy, M.A.
Not known

Related entities 1. dimer, : 1 : 2 : 58 entities Detail

Experiments performed 22 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 5.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	ammonium acetate	natural abundance	20 (±2.0) mM
4	calcium chloride	natural abundance	5 (±0.5) mM
5	DTT	natural abundance	10 (±1.0) mM
6	sodium azide	natural abundance	0.02 (±0.002) %

2 2D 1H-13C HSQC

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 5.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	ammonium acetate	natural abundance	20 (±2.0) mM
4	calcium chloride	natural abundance	5 (±0.5) mM
5	DTT	natural abundance	10 (±1.0) mM
6	sodium azide	natural abundance	0.02 (±0.002) %

3 3D 1H-15N NOESY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 5.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	ammonium acetate	natural abundance	20 (±2.0) mM
4	calcium chloride	natural abundance	5 (±0.5) mM
5	DTT	natural abundance	10 (±1.0) mM
6	sodium azide	natural abundance	0.02 (±0.002) %

4 3D 1H-13C NOESY (aliph)

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 5.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	ammonium acetate	natural abundance	20 (±2.0) mM
4	calcium chloride	natural abundance	5 (±0.5) mM
5	DTT	natural abundance	10 (±1.0) mM
6	sodium azide	natural abundance	0.02 (±0.002) %

5 4D 1H-13C NOESY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 5.5 (±0.1)

#	Name	Isotope labeling	Concentration
20	protein	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
21	sodium chloride	natural abundance	100 (±10.0) mM
22	ammonium acetate	natural abundance	20 (±2.0) mM
23	calcium chloride	natural abundance	5 (±0.5) mM
24	DTT	natural abundance	10 (±1.0) mM
25	sodium azide	natural abundance	0.02 (±0.002) %

6 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 5.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	ammonium acetate	natural abundance	20 (±2.0) mM
4	calcium chloride	natural abundance	5 (±0.5) mM
5	DTT	natural abundance	10 (±1.0) mM
6	sodium azide	natural abundance	0.02 (±0.002) %

7 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 5.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	ammonium acetate	natural abundance	20 (±2.0) mM
4	calcium chloride	natural abundance	5 (±0.5) mM
5	DTT	natural abundance	10 (±1.0) mM
6	sodium azide	natural abundance	0.02 (±0.002) %

8 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 5.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	ammonium acetate	natural abundance	20 (±2.0) mM
4	calcium chloride	natural abundance	5 (±0.5) mM
5	DTT	natural abundance	10 (±1.0) mM
6	sodium azide	natural abundance	0.02 (±0.002) %

9 3D H(CCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 5.5 (±0.1), Details 50% NC labeled and 50% unlabeled protein mixed together to form mixed homodimer

#	Name	Isotope labeling	Concentration
7	protein	[U-100% 13C; U-100% 15N]	0.5 (±0.05) mM
8	protein	natural abundance	0.5 (±0.05) mM
9	sodium chloride	natural abundance	100 (±10.0) mM
10	ammonium acetate	natural abundance	20 (±2.0) mM
11	calcium chloride	natural abundance	5 (±0.5) mM
12	DTT	natural abundance	10 (±1.0) mM
13	sodium azide	natural abundance	0.02 (±0.002) %

10 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	protein	[U-100% 13C; U-100% 15N]	0.5 (±0.05) mM
8	protein	natural abundance	0.5 (±0.05) mM
9	sodium chloride	natural abundance	100 (±10.0) mM
10	ammonium acetate	natural abundance	20 (±2.0) mM
11	calcium chloride	natural abundance	5 (±0.5) mM
12	DTT	natural abundance	10 (±1.0) mM
13	sodium azide	natural abundance	0.02 (±0.002) %

11 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	protein	[U-100% 13C; U-100% 15N]	0.5 (±0.05) mM
8	protein	natural abundance	0.5 (±0.05) mM
9	sodium chloride	natural abundance	100 (±10.0) mM
10	ammonium acetate	natural abundance	20 (±2.0) mM
11	calcium chloride	natural abundance	5 (±0.5) mM
12	DTT	natural abundance	10 (±1.0) mM
13	sodium azide	natural abundance	0.02 (±0.002) %

12 3D HCCH-COSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 5.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	ammonium acetate	natural abundance	20 (±2.0) mM
4	calcium chloride	natural abundance	5 (±0.5) mM
5	DTT	natural abundance	10 (±1.0) mM
6	sodium azide	natural abundance	0.02 (±0.002) %

13 2D 1H-13C HSQC

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 5.5 (±0.1)

#	Name	Isotope labeling	Concentration
14	protein	[U-5% 13C; U-100% 15N]	1 (±0.1) mM
15	sodium chloride	natural abundance	100 (±10.0) mM
16	ammonium acetate	natural abundance	20 (±2.0) mM
17	calcium chloride	natural abundance	5 (±0.5) mM
18	DTT	natural abundance	10 (±1.0) mM
19	sodium azide	natural abundance	0.02 (±0.002) %

14 2D 1H-15N HSQC (15 min)

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 5.5 (±0.1)

#	Name	Isotope labeling	Concentration
20	protein	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
21	sodium chloride	natural abundance	100 (±10.0) mM
22	ammonium acetate	natural abundance	20 (±2.0) mM
23	calcium chloride	natural abundance	5 (±0.5) mM
24	DTT	natural abundance	10 (±1.0) mM
25	sodium azide	natural abundance	0.02 (±0.002) %

15 2D 1H-15N HSQC

Instrument

Varian INOVA - 750 MHz

Sample

#	Name	Isotope labeling	Concentration
7	protein	[U-100% 13C; U-100% 15N]	0.5 (±0.05) mM
8	protein	natural abundance	0.5 (±0.05) mM
9	sodium chloride	natural abundance	100 (±10.0) mM
10	ammonium acetate	natural abundance	20 (±2.0) mM
11	calcium chloride	natural abundance	5 (±0.5) mM
12	DTT	natural abundance	10 (±1.0) mM
13	sodium azide	natural abundance	0.02 (±0.002) %

16 2D 1H-15N HSQC

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 5.5 (±0.1)

#	Name	Isotope labeling	Concentration
14	protein	[U-5% 13C; U-100% 15N]	1 (±0.1) mM
15	sodium chloride	natural abundance	100 (±10.0) mM
16	ammonium acetate	natural abundance	20 (±2.0) mM
17	calcium chloride	natural abundance	5 (±0.5) mM
18	DTT	natural abundance	10 (±1.0) mM
19	sodium azide	natural abundance	0.02 (±0.002) %

17 3D CCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	protein	[U-100% 13C; U-100% 15N]	0.5 (±0.05) mM
8	protein	natural abundance	0.5 (±0.05) mM
9	sodium chloride	natural abundance	100 (±10.0) mM
10	ammonium acetate	natural abundance	20 (±2.0) mM
11	calcium chloride	natural abundance	5 (±0.5) mM
12	DTT	natural abundance	10 (±1.0) mM
13	sodium azide	natural abundance	0.02 (±0.002) %

18 3D 1H-13C NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 5.5 (±0.1)

#	Name	Isotope labeling	Concentration
20	protein	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
21	sodium chloride	natural abundance	100 (±10.0) mM
22	ammonium acetate	natural abundance	20 (±2.0) mM
23	calcium chloride	natural abundance	5 (±0.5) mM
24	DTT	natural abundance	10 (±1.0) mM
25	sodium azide	natural abundance	0.02 (±0.002) %

19 3D 1H-13C NOESY (arom)

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 5.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	protein	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	ammonium acetate	natural abundance	20 (±2.0) mM
4	calcium chloride	natural abundance	5 (±0.5) mM
5	DTT	natural abundance	10 (±1.0) mM
6	sodium azide	natural abundance	0.02 (±0.002) %

20 2D 1H-15N HSQC (30 min)

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 5.5 (±0.1)

#	Name	Isotope labeling	Concentration
20	protein	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
21	sodium chloride	natural abundance	100 (±10.0) mM
22	ammonium acetate	natural abundance	20 (±2.0) mM
23	calcium chloride	natural abundance	5 (±0.5) mM
24	DTT	natural abundance	10 (±1.0) mM
25	sodium azide	natural abundance	0.02 (±0.002) %

21 2D 1H-15N HSQC (1 hr)

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 5.5 (±0.1)

#	Name	Isotope labeling	Concentration
20	protein	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
21	sodium chloride	natural abundance	100 (±10.0) mM
22	ammonium acetate	natural abundance	20 (±2.0) mM
23	calcium chloride	natural abundance	5 (±0.5) mM
24	DTT	natural abundance	10 (±1.0) mM
25	sodium azide	natural abundance	0.02 (±0.002) %

22 2D 1H-15N HSQC (24 hr)

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 5.5 (±0.1)

#	Name	Isotope labeling	Concentration
20	protein	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
21	sodium chloride	natural abundance	100 (±10.0) mM
22	ammonium acetate	natural abundance	20 (±2.0) mM
23	calcium chloride	natural abundance	5 (±0.5) mM
24	DTT	natural abundance	10 (±1.0) mM
25	sodium azide	natural abundance	0.02 (±0.002) %

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15456_2juw.nef
Input source #2: Coordindates	2juw.cif
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

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50--------60--------70--------80
MAIQSKYSNTQVESLIAEILVVLEKHKAPTDLSLMALGNCVTHLLERKVPSESRQAVAEQFAKALAQSVKSNLEHHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MAIQSKYSNTQVESLIAEILVVLEKHKAPTDLSLMALGNCVTHLLERKVPSESRQAVAEQFAKALAQSVKSNLEHHHHHH

Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B

--------10--------20--------30--------40--------50--------60--------70--------80
MAIQSKYSNTQVESLIAEILVVLEKHKAPTDLSLMALGNCVTHLLERKVPSESRQAVAEQFAKALAQSVKSNLEHHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MAIQSKYSNTQVESLIAEILVVLEKHKAPTDLSLMALGNCVTHLLERKVPSESRQAVAEQFAKALAQSVKSNLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	80	0	0	100.0
B	B	80	0	0	100.0

Content subtype: combined_15456_2juw.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	881		96.3 (chain: A, length: 80)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	1822 (1)	noe	87.5 (chain: A, length: 80), 87.5 (chain: B, length: 80)
2	Distance restraints	CNS/XPLOR_distance_constraints_5	OK	60 (1)	hbond	52.5 (chain: A, length: 80)
3	Distance restraints	CNS/XPLOR_distance_constraints_7	OK	62 (1)	hbond	53.7 (chain: B, length: 80)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_9	OK	252 (252)	.	83.8 (chain: A, length: 80), 83.8 (chain: B, length: 80)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 80, Sequence coverage: 96.3%

--------10--------20--------30--------40--------50--------60--------70--------80
MAIQSKYSNTQVESLIAEILVVLEKHKAPTDLSLMALGNCVTHLLERKVPSESRQAVAEQFAKALAQSVKSNLEHHHHHH
 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||  
.AIQSKYSNTQVESLIAEILVVLEKHKAPTDLSLMALGNCVTHLLERKVPSESRQAVAEQFAKALAQSVKSNLEHHHH  
--------10--------20--------30--------40--------50--------60--------70--------

Total number of assignments
- ¹H chemical shifts: 450
- ¹³C chemical shifts: 345
- ¹⁵N chemical shifts: 86

Completeness of assignments

Entity_assemble_ID: A

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
4	GLN	CD	180.5
9	ASN	CG	176.5
11	GLN	CD	179.8
39	ASN	CG	175.9
43	HIS	ND1	184.3
43	HIS	NE2	195.8
54	ARG	HH11	7.26
54	ARG	HH12	7.26
54	ARG	HH21	7.26
54	ARG	HH22	7.26
55	GLN	CD	179.5
60	GLN	CD	180.1
67	GLN	CD	180.2
72	ASN	CG	176.7

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	479	446	93.1
¹³C chemical shifts	362	337	93.1
¹⁵N chemical shifts	88	84	95.5

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	159	150	94.3
¹³C chemical shifts	160	151	94.4
¹⁵N chemical shifts	78	74	94.9

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	320	296	92.5
¹³C chemical shifts	202	186	92.1
¹⁵N chemical shifts	10	10	100.0

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	54	53	98.1
¹³C chemical shifts	54	53	98.1

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	25	14	56.0
¹³C chemical shifts	25	14	56.0

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: A

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 80, Sequence coverage: 87.5%
  - Entity_assembly_ID: B, Chain length: 80, Sequence coverage: 87.5%
- Total number of restraints: 1814
- Weight of restraints: 1.0 (1814)
- Potential type of restraints: square-well-parabolic (1814)
- Range of distance target values: 2.35, 3.4 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_5
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 80, Sequence coverage: 52.5%
  - Total number of restraints: 60
  - Weight of restraints: 1.0 (60)
  - Potential type of restraints: square-well-parabolic (60)
  - Range of distance target values: 2.0, 3.0 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
      None
  - Distance restraints on contact map
  - Saveframe: CNS/XPLOR_distance_constraints_7
    - Status: OK
    - Experiment type: hbond
    - Sequence coverage of experimental data
      - Entity_assembly_ID: B, Chain length: 80, Sequence coverage: 53.7%
    - Total number of restraints: 62
    - Weight of restraints: 1.0 (62)
    - Potential type of restraints: square-well-parabolic (62)
    - Range of distance target values: 2.0, 3.0 (Å)
    - Histogram of distance target values
    - Distance restraints per residue
      - Chain_ID: A
        None
      - Chain_ID: B
    - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_9
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 80, Sequence coverage: 83.8%
  - Entity_assembly_ID: B, Chain length: 80, Sequence coverage: 83.8%
- Total number of restraints: 252
- Total number of restraints per polymer type: 252
- Weight of restraints: 1.0 (252)
- Potential type of restraints: square-well-parabolic (252)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

Keywords dimer, helix, all alpha, homodimer

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Found 1 Document (0.795 seconds)

BMRB: 15456

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Related entities 1. dimer, : 1 : 2 : 58 entities Detail

Experiments performed 22 experiments Detail

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NMR combined restraints 6 contents Detail