BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	85.0 % (339 of 399)	94.7 % (197 of 208)	68.6 % (105 of 153)	97.4 % (37 of 38)
Backbone	82.5 % (160 of 194)	95.7 % (67 of 70)	67.7 % (63 of 93)	96.8 % (30 of 31)
Sidechain	88.4 % (205 of 232)	94.2 % (130 of 138)	78.2 % (68 of 87)	100.0 % (7 of 7)
Aromatic	52.3 % (23 of 44)	77.3 % (17 of 22)	20.0 % (4 of 20)	100.0 % (2 of 2)
Methyl	88.9 % (32 of 36)	88.9 % (16 of 18)	88.9 % (16 of 18)

1. entity 1

WGWKEVVQNG QTIFSAGQKL GNMVGKIVPL PFG

Show sample condition

Sample

Solvent system trifluoroethanol/water, Pressure 760 mmHg, Temperature 300 K, pH 6, Details 1 mM [U-99% 13C; U-99% 15N] CbnX, 50 % [U-99% 2H] trifluoroethanol, 50 % water, 0.01 % DSS, trifluoroethanol/water

#	Name	Isotope labeling	Concentration
1	CbnX	[U-99% 13C; U-99% 15N]	1 mM
2	DSS	none	0.01 %
3	trifluoroethanol	[U-99% 2H]	50 %
4	water	none	50 %

Protein Blocks Logo

Calculated from 20 models in PDB: 5UJR, Strand ID: A Detail

Release date

2017-02-22

Citation

Identification and three-dimensional structure of carnobacteriocin XY, a class IIb bacteriocin produced by Carnobacteria
Acedo, J.Z., Towle, K.M., Lohans, C.T., McKay, R.T., Miskolzie, M., Doerksen, T., Vederas, J.C., Martin-Visscher, L.A.
FEBS Lett. (2017), 591, 1349-1359, PubMed 28391617 , DOI 10.1002/1873-3468.12648 , Abstract

Related entities 1. Bacteriocin, : 1 : 5 entities Detail

Experiments performed 7 experiments Detail

1 2D 1H-1H TOCSY

Instrument

Varian VNMRS - 700 MHz

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 760 mmHg, Temperature 300 K, pH 6, Details 1 mM [U-99% 13C; U-99% 15N] CbnX, 50 % [U-99% 2H] trifluoroethanol, 50 % water, 0.01 % DSS, trifluoroethanol/water

#	Name	Isotope labeling	Concentration
1	CbnX	[U-99% 13C; U-99% 15N]	1 mM
2	DSS	none	0.01 %
3	trifluoroethanol	[U-99% 2H]	50 %
4	water	none	50 %

2 2D 1H-1H NOESY

Instrument

Varian VNMRS - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CbnX	[U-99% 13C; U-99% 15N]	1 mM
2	DSS	none	0.01 %
3	trifluoroethanol	[U-99% 2H]	50 %
4	water	none	50 %

3 2D 1H-15N HSQC

Instrument

Varian VNMRS - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CbnX	[U-99% 13C; U-99% 15N]	1 mM
2	DSS	none	0.01 %
3	trifluoroethanol	[U-99% 2H]	50 %
4	water	none	50 %

4 2D 1H-13C HSQC

Instrument

Varian VNMRS - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CbnX	[U-99% 13C; U-99% 15N]	1 mM
2	DSS	none	0.01 %
3	trifluoroethanol	[U-99% 2H]	50 %
4	water	none	50 %

5 3D HCCH-TOCSY

Instrument

Varian VNMRS - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CbnX	[U-99% 13C; U-99% 15N]	1 mM
2	DSS	none	0.01 %
3	trifluoroethanol	[U-99% 2H]	50 %
4	water	none	50 %

6 3D 1H-15N NOESY

Instrument

Varian VNMRS - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CbnX	[U-99% 13C; U-99% 15N]	1 mM
2	DSS	none	0.01 %
3	trifluoroethanol	[U-99% 2H]	50 %
4	water	none	50 %

7 3D 1H-15N TOCSY

Instrument

Varian VNMRS - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CbnX	[U-99% 13C; U-99% 15N]	1 mM
2	DSS	none	0.01 %
3	trifluoroethanol	[U-99% 2H]	50 %
4	water	none	50 %

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_30236_5ujr.nef
Input source #2: Coordindates	5ujr.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---
WGWKEVVQNGQTIFSAGQKLGNMVGKIVPLPFG
|||||||||||||||||||||||||||||||||
WGWKEVVQNGQTIFSAGQKLGNMVGKIVPLPFG

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	33	0	0	100.0

Content subtype: combined_30236_5ujr.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	343		100.0 (chain: A, length: 33)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	442 (1)	noe	100.0 (chain: A, length: 33)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 33, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 202
  - ¹³C chemical shifts: 104
  - ¹⁵N chemical shifts: 37
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	208	202	97.1
¹³C chemical shifts	153	104	68.0
¹⁵N chemical shifts	38	37	97.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	70	69	98.6
¹³C chemical shifts	66	33	50.0
¹⁵N chemical shifts	31	30	96.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	138	133	96.4
¹³C chemical shifts	87	71	81.6
¹⁵N chemical shifts	7	7	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	19	19	100.0
¹³C chemical shifts	19	19	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	22	17	77.3
¹³C chemical shifts	20	4	20.0
¹⁵N chemical shifts	2	2	100.0

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 33, Sequence coverage: 100.0%
- Total number of restraints: 440
- Weight of restraints: 1.0 (440)
- Potential type of restraints: upper-bound-parabolic (440)
- Range of distance target values: 2.86, 5.5 (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

Keywords Membrane protein

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Found 1 Document (0.619 seconds)

BMRB: 30236

Sample

Related entities 1. Bacteriocin, : 1 : 5 entities Detail

Experiments performed 7 experiments Detail

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NMR combined restraints 3 contents Detail