BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	61.3 % (317 of 517)	85.7 % (234 of 273)	17.9 % (35 of 195)	98.0 % (48 of 49)
Backbone	60.7 % (170 of 280)	94.8 % (92 of 97)	24.1 % (33 of 137)	97.8 % (45 of 46)
Sidechain	60.7 % (170 of 280)	80.7 % (142 of 176)	24.8 % (25 of 101)	100.0 % (3 of 3)
Aromatic	25.0 % (13 of 52)	50.0 % (13 of 26)	0.0 % (0 of 26)
Methyl	43.8 % (7 of 16)	87.5 % (7 of 8)	0.0 % (0 of 8)

1. entity

RTCESQSHKF KGPCASDHNC ASVCQTERFS GGRCRGFRRR CFCTTHC

Show sample condition

Sample #1

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.4 (±0.2)

#	Name	Isotope labeling	Concentration
1	entity	[U-99% 15N]	1 (±0.2) mM
2	TRIS	natural abundance	0.01 (±0.002) mM
3	H2O	natural abundance	93 %
4	D2O	natural abundance	7 %

Sample #2

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.4 (±0.2)

#	Name	Isotope labeling	Concentration
5	entity	natural abundance	1 (±0.2) mM
6	TRIS	natural abundance	0.01 (±0.002) mM
7	H2O	natural abundance	93 %
8	D2O	natural abundance	7 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.4 (±0.2)

#	Name	Isotope labeling	Concentration
9	entity	[U-99% 15N]	1 (±0.2) mM
10	TRIS	natural abundance	0.01 (±0.002) mM
11	D2O	natural abundance	100 %

Protein Blocks Logo

Calculated from 20 models in PDB: 2LR3, Strand ID: A Detail

Release date

2012-04-29

Citation

Structure-function analysis of the plant defensin DEF4 from Medicago truncatula (barrel clover)
Smith, T.J., Buchko, G.W., Shah, D.M.
Not known

Related entities 1. anti-fungal defensin DEF4 (MTR 8g070770), : 1 : 129 entities Detail

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.4 (±0.2)

#	Name	Isotope labeling	Concentration
1	entity	[U-99% 15N]	1 (±0.2) mM
2	TRIS	natural abundance	0.01 (±0.002) mM
3	H2O	natural abundance	93 %
4	D2O	natural abundance	7 %

2 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.4 (±0.2)

#	Name	Isotope labeling	Concentration
9	entity	[U-99% 15N]	1 (±0.2) mM
10	TRIS	natural abundance	0.01 (±0.002) mM
11	D2O	natural abundance	100 %

3 2D 1H-1H TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.4 (±0.2)

#	Name	Isotope labeling	Concentration
5	entity	natural abundance	1 (±0.2) mM
6	TRIS	natural abundance	0.01 (±0.002) mM
7	H2O	natural abundance	93 %
8	D2O	natural abundance	7 %

4 2D 1H-1H TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.4 (±0.2)

#	Name	Isotope labeling	Concentration
9	entity	[U-99% 15N]	1 (±0.2) mM
10	TRIS	natural abundance	0.01 (±0.002) mM
11	D2O	natural abundance	100 %

5 2D 1H-1H NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.4 (±0.2)

#	Name	Isotope labeling	Concentration
5	entity	natural abundance	1 (±0.2) mM
6	TRIS	natural abundance	0.01 (±0.002) mM
7	H2O	natural abundance	93 %
8	D2O	natural abundance	7 %

6 2D 1H-1H NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.4 (±0.2)

#	Name	Isotope labeling	Concentration
9	entity	[U-99% 15N]	1 (±0.2) mM
10	TRIS	natural abundance	0.01 (±0.002) mM
11	D2O	natural abundance	100 %

7 3D 1H-15N NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.4 (±0.2)

#	Name	Isotope labeling	Concentration
1	entity	[U-99% 15N]	1 (±0.2) mM
2	TRIS	natural abundance	0.01 (±0.002) mM
3	H2O	natural abundance	93 %
4	D2O	natural abundance	7 %

8 3D 1H-15N TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.4 (±0.2)

#	Name	Isotope labeling	Concentration
1	entity	[U-99% 15N]	1 (±0.2) mM
2	TRIS	natural abundance	0.01 (±0.002) mM
3	H2O	natural abundance	93 %
4	D2O	natural abundance	7 %

9 deuterium exchange

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 4.4 (±0.2)

#	Name	Isotope labeling	Concentration
1	entity	[U-99% 15N]	1 (±0.2) mM
2	TRIS	natural abundance	0.01 (±0.002) mM
3	H2O	natural abundance	93 %
4	D2O	natural abundance	7 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18345_2lr3.nef
Input source #2: Coordindates	2lr3.cif
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)
A:3:CYS:SG	A:47:CYS:SG	oxidized, CB 41.7 ppm	unknown	2.031
A:14:CYS:SG	A:34:CYS:SG	oxidized, CB 33.1 ppm	oxidized, CB 36.7 ppm	2.03
A:20:CYS:SG	A:41:CYS:SG	oxidized, CB 35.4 ppm	oxidized, CB 35.2 ppm	2.026
A:24:CYS:SG	A:43:CYS:SG	oxidized, CB 38.4 ppm	oxidized, CB 36.2 ppm	2.037

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-------
RTCESQSHKFKGPCASDHNCASVCQTERFSGGRCRGFRRRCFCTTHC
|||||||||||||||||||||||||||||||||||||||||||||||
RTCESQSHKFKGPCASDHNCASVCQTERFSGGRCRGFRRRCFCTTHC

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	47	0	0	100.0

Content subtype: combined_18345_2lr3.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	4		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	308		97.9 (chain: A, length: 47)
1	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	519 (1)	noe	97.9 (chain: A, length: 47)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	34 (1)	hbond	51.1 (chain: A, length: 47)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	44 (44)	.	66.0 (chain: A, length: 47)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 47, Sequence coverage: 97.9%
- Total number of assignments
  - ¹H chemical shifts: 238
  - ¹⁵N chemical shifts: 48
  - ¹³C chemical shifts: 22
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	273	238	87.2
¹⁵N chemical shifts	56	48	85.7
¹³C chemical shifts	195	22	11.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	97	94	96.9
¹⁵N chemical shifts	46	45	97.8
¹³C chemical shifts	94	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	176	144	81.8
¹⁵N chemical shifts	10	3	30.0
¹³C chemical shifts	101	22	21.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	8	8	100.0
¹³C chemical shifts	8	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	26	13	50.0
¹³C chemical shifts	26	0	0.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_4
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 47, Sequence coverage: 97.9%
- Total number of restraints: 519
- Weight of restraints: 1.0 (519)
- Potential type of restraints: square-well-parabolic (519)
- Range of distance target values: 2.27, 3.65 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_3
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 47, Sequence coverage: 51.1%
  - Total number of restraints: 34
  - Weight of restraints: 1.0 (34)
  - Potential type of restraints: square-well-parabolic (34)
  - Range of distance target values: 1.9, 2.85 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 47, Sequence coverage: 66.0%
- Total number of restraints: 44
- Total number of restraints per polymer type: 44
- Weight of restraints: 1.0 (44)
- Potential type of restraints: square-well-parabolic (44)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords antifungal agent, defensins, fungal disease

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Found 1 Document (0.595 seconds)

BMRB: 18345

Sample #1

Sample #2

Sample #3

Related entities 1. anti-fungal defensin DEF4 (MTR 8g070770), : 1 : 129 entities Detail

Experiments performed 9 experiments Detail

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NMR combined restraints 5 contents Detail