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Found 1 Document (0.496 seconds)

BMRB: 30979

8ULM

Chickpea (Cicer arientinum) nodule-specific cysteine-rich peptide NCR13: Solution NMR structure of the isomer with C4:C10, C15:C30, and C23:C28 disulfide bonds

Authors

Buchko, G.W., Zhou, M., Shah, D.M., Velivelli, S.L.S.

Assembly

Nodule cysteine-rich protein 13

Entity

1. Nodule cysteine-rich protein 13 (polymer, Thiol state: all disulfide bound), 33 monomers, 3731.524 Da Detail

ATKPCQSDKD CKKFACRKPK VPKCINGFCK CVR

Formula weight

3731.524 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS5:SG	1:CYS11:SG
2	disulfide	sing	1:CYS16:SG	1:CYS31:SG
3	disulfide	sing	1:CYS24:SG	1:CYS29:SG

Source organism

Cicer arietinum

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 75.1 %, Completeness (bb): 78.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	75.1 % (302 of 402)	83.9 % (182 of 217)	59.6 % (90 of 151)	88.2 % (30 of 34)
Backbone	78.6 % (151 of 192)	96.9 % (62 of 64)	62.2 % (61 of 98)	93.3 % (28 of 30)
Sidechain	73.6 % (178 of 242)	78.4 % (120 of 153)	65.9 % (56 of 85)	50.0 % (2 of 4)
Aromatic	40.0 % (8 of 20)	80.0 % (8 of 10)	0.0 % (0 of 10)
Methyl	100.0 % (18 of 18)	100.0 % (9 of 9)	100.0 % (9 of 9)

1. entity 1

ATKPCQSDKD CKKFACRKPK VPKCINGFCK CVR

Show sample condition

Sample #1

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 5.3 (±0.1), Details 20 mM sodium acetate, 50 mM sodium chloride, 1 mM [U-98% 15N] Def13_B2, 100% D2O

#	Name	Isotope labeling	Concentration
1	sodium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	50 (±1.0) mM
3	Def13_B2	[U-98% 15N]	1 (±0.2) mM

Sample #2

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 5.3 (±0.1), Details 20 mM sodium acetate, 50 mM sodium chloride, 1 mM [U-98% 15N] Def13_B2, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
4	sodium acetate	natural abundance	20 (±1.0) mM
5	sodium chloride	natural abundance	50 (±1.0) mM
6	Def13_B2	[U-98% 15N]	1 (±0.2) mM

Release date

2022-01-24

Citation

Chickpea (Cicer arientinum) nodule-specific cysteine-rich peptide NCR13: Solution NMR structure of the isomer with C4:C10, C15:C30, and C23:C28 disulfide bonds
Buchko, G.W., Zhou, M., Shah, D.M., Velivelli, S.L.S.

Related entities 1. Nodule cysteine-rich protein 13, : 1 : 1 : 17 entities Detail

Experiments performed 8 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 750 MHz

Sample

State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 5.3 (±0.1), Details 20 mM sodium acetate, 50 mM sodium chloride, 1 mM [U-98% 15N] Def13_B2, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
4	sodium acetate	natural abundance	20 (±1.0) mM
5	sodium chloride	natural abundance	50 (±1.0) mM
6	Def13_B2	[U-98% 15N]	1 (±0.2) mM

2 2D 1H-1H NOESY

Instrument

Bruker AVANCE III - 750 MHz

Sample

State anisotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 5.3 (±0.1), Details 20 mM sodium acetate, 50 mM sodium chloride, 1 mM [U-98% 15N] Def13_B2, 100% D2O

#	Name	Isotope labeling	Concentration
1	sodium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	50 (±1.0) mM
3	Def13_B2	[U-98% 15N]	1 (±0.2) mM

3 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 750 MHz

Sample

#	Name	Isotope labeling	Concentration
1	sodium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	50 (±1.0) mM
3	Def13_B2	[U-98% 15N]	1 (±0.2) mM

4 3D 1H-15N NOESY

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
4	sodium acetate	natural abundance	20 (±1.0) mM
5	sodium chloride	natural abundance	50 (±1.0) mM
6	Def13_B2	[U-98% 15N]	1 (±0.2) mM

5 3D 1H-15N TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
4	sodium acetate	natural abundance	20 (±1.0) mM
5	sodium chloride	natural abundance	50 (±1.0) mM
6	Def13_B2	[U-98% 15N]	1 (±0.2) mM

6 2D 1H-13C HSQC aliphatic

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	sodium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	50 (±1.0) mM
3	Def13_B2	[U-98% 15N]	1 (±0.2) mM

7 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	sodium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	50 (±1.0) mM
3	Def13_B2	[U-98% 15N]	1 (±0.2) mM

8 2D 1H-1H COSY

Instrument

Bruker AVANCE III - 750 MHz

Sample

#	Name	Isotope labeling	Concentration
1	sodium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	50 (±1.0) mM
3	Def13_B2	[U-98% 15N]	1 (±0.2) mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30979_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:5:CYS:SG	1:11:CYS:SG	oxidized, CB 42.7 ppm	oxidized, CA 56.1, CB 40.9 ppm	n/a
1:16:CYS:SG	1:31:CYS:SG	oxidized, CA 52.7, CB 41.2 ppm	oxidized, CA 54.2, CB 40.0 ppm	n/a
1:24:CYS:SG	1:29:CYS:SG	oxidized, CA 55.1, CB 47.8 ppm	oxidized, CA 54.9, CB 46.1 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr30979_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	318		100.0 (chain: 1, length: 33)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 33, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 201
  - ¹³C chemical shifts: 87
  - ¹⁵N chemical shifts: 30
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
2	THR	HG1	4.14

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	217	182	83.9
¹³C chemical shifts	151	87	57.6
¹⁵N chemical shifts	34	30	88.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	64	62	96.9
¹³C chemical shifts	66	31	47.0
¹⁵N chemical shifts	30	28	93.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	153	120	78.4
¹³C chemical shifts	85	56	65.9
¹⁵N chemical shifts	4	2	50.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	9	9	100.0
¹³C chemical shifts	9	9	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	10	8	80.0
¹³C chemical shifts	10	0	0.0

Keywords ANTIFUNGAL PROTEIN, ANTIMICROBIAL PROTEIN, NCR peptide, antifungal activity, disulfide-rich, endosymbiotic

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Found 1 Document (0.496 seconds)

BMRB: 30979

Sample #1

Sample #2

Related entities 1. Nodule cysteine-rich protein 13, : 1 : 1 : 17 entities Detail

Experiments performed 8 experiments Detail

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Chemical shift validation 3 contents Detail