BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	87.3 % (1030 of 1180)	91.3 % (567 of 621)	79.2 % (357 of 451)	98.1 % (106 of 108)
Backbone	84.5 % (495 of 586)	97.5 % (195 of 200)	70.9 % (205 of 289)	97.9 % (95 of 97)
Sidechain	91.4 % (628 of 687)	88.4 % (372 of 421)	96.1 % (245 of 255)	100.0 % (11 of 11)
Aromatic	63.0 % (34 of 54)	63.0 % (17 of 27)	61.5 % (16 of 26)	100.0 % (1 of 1)
Methyl	100.0 % (114 of 114)	100.0 % (57 of 57)	100.0 % (57 of 57)

1. PisI

MGKLKWFSGG KERSNQAENI ITDLLDDLKT DLDNESLKKV LENYLEELKQ KSASVPLILS RMNLDISKAI RNDGVTLSDY QSKKLKELTS ISNIRYGY

Show sample condition

Sample #1

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Concentration
1	PisI	[U-99% 13C; U-99% 15N]	0.5 mM
2	sodium phosphate	natural abundance	20 mM
3	EDTA	natural abundance	1 mM
4	sodium azide	natural abundance	1 mM
5	DSS	natural abundance	.05 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Concentration
6	PisI	[U-99% 13C; U-99% 15N]	0.5 mM
7	sodium phosphate	natural abundance	20 mM
8	EDTA	natural abundance	1 mM
9	sodium azide	natural abundance	1 mM
10	DSS	natural abundance	.05 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Concentration
11	PisI	[U-99% 15N]	0.5 mM
12	sodium phosphate	natural abundance	20 mM
13	EDTA	natural abundance	1 mM
14	sodium azide	natural abundance	1 mM
15	DSS	natural abundance	.05 mM

LACS Plot; CA

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

Referencing offset: -0.39 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: -0.39 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: 0.01 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2K19, Strand ID: A Detail

Release date

2008-06-26

Citation

Nuclear magnetic resonance solution structure of PisI, a group B immunity protein that provides protection against the type IIa bacteriocin piscicolin 126, PisA
Martin-Visscher, L.A., Sprules, T., Gursky, L.J., Vederas, J.C.
Biochemistry (2008), 47, 6427-6436, PubMed 18500825 , DOI 10.1021/bi8004076 , Abstract

Related entities 1. PisI, : 1 : 7 entities Detail

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Concentration
1	PisI	[U-99% 13C; U-99% 15N]	0.5 mM
2	sodium phosphate	natural abundance	20 mM
3	EDTA	natural abundance	1 mM
4	sodium azide	natural abundance	1 mM
5	DSS	natural abundance	.05 mM

2 3D CBCA(CO)NH

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Concentration
1	PisI	[U-99% 13C; U-99% 15N]	0.5 mM
2	sodium phosphate	natural abundance	20 mM
3	EDTA	natural abundance	1 mM
4	sodium azide	natural abundance	1 mM
5	DSS	natural abundance	.05 mM

3 3D HNCACB

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Concentration
1	PisI	[U-99% 13C; U-99% 15N]	0.5 mM
2	sodium phosphate	natural abundance	20 mM
3	EDTA	natural abundance	1 mM
4	sodium azide	natural abundance	1 mM
5	DSS	natural abundance	.05 mM

4 3D H(CCO)NH

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Concentration
1	PisI	[U-99% 13C; U-99% 15N]	0.5 mM
2	sodium phosphate	natural abundance	20 mM
3	EDTA	natural abundance	1 mM
4	sodium azide	natural abundance	1 mM
5	DSS	natural abundance	.05 mM

5 3D HCCH-TOCSY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Concentration
1	PisI	[U-99% 13C; U-99% 15N]	0.5 mM
2	sodium phosphate	natural abundance	20 mM
3	EDTA	natural abundance	1 mM
4	sodium azide	natural abundance	1 mM
5	DSS	natural abundance	.05 mM

6 3D HNHA

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Concentration
6	PisI	[U-99% 13C; U-99% 15N]	0.5 mM
7	sodium phosphate	natural abundance	20 mM
8	EDTA	natural abundance	1 mM
9	sodium azide	natural abundance	1 mM
10	DSS	natural abundance	.05 mM

7 3D 1H-15N NOESY

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Concentration
6	PisI	[U-99% 13C; U-99% 15N]	0.5 mM
7	sodium phosphate	natural abundance	20 mM
8	EDTA	natural abundance	1 mM
9	sodium azide	natural abundance	1 mM
10	DSS	natural abundance	.05 mM

8 3D 1H-15N TOCSY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Concentration
1	PisI	[U-99% 13C; U-99% 15N]	0.5 mM
2	sodium phosphate	natural abundance	20 mM
3	EDTA	natural abundance	1 mM
4	sodium azide	natural abundance	1 mM
5	DSS	natural abundance	.05 mM

9 3D 1H-13C NOESY

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Concentration
11	PisI	[U-99% 15N]	0.5 mM
12	sodium phosphate	natural abundance	20 mM
13	EDTA	natural abundance	1 mM
14	sodium azide	natural abundance	1 mM
15	DSS	natural abundance	.05 mM

10 3D HCCH-COSY

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Concentration
11	PisI	[U-99% 15N]	0.5 mM
12	sodium phosphate	natural abundance	20 mM
13	EDTA	natural abundance	1 mM
14	sodium azide	natural abundance	1 mM
15	DSS	natural abundance	.05 mM

11 2D NNOE

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.9

#	Name	Isotope labeling	Concentration
1	PisI	[U-99% 13C; U-99% 15N]	0.5 mM
2	sodium phosphate	natural abundance	20 mM
3	EDTA	natural abundance	1 mM
4	sodium azide	natural abundance	1 mM
5	DSS	natural abundance	.05 mM

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_15673_2k19.nef
Input source #2: Coordindates	2k19.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--------90--------
MGKLKWFSGGKERSNQAENIITDLLDDLKTDLDNESLKKVLENYLEELKQKSASVPLILSRMNLDISKAIRNDGVTLSDYQSKKLKELTSISNIRYGY
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MGKLKWFSGGKERSNQAENIITDLLDDLKTDLDNESLKKVLENYLEELKQKSASVPLILSRMNLDISKAIRNDGVTLSDYQSKKLKELTSISNIRYGY

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	98	0	0	100.0

Content subtype: combined_15673_2k19.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1004		100.0 (chain: A, length: 98)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	Warning	2098 (1)	noe	98.0 (chain: A, length: 98)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 98, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 556
  - ¹³C chemical shifts: 342
  - ¹⁵N chemical shifts: 106
- 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	621	556	89.5
¹³C chemical shifts	451	342	75.8
¹⁵N chemical shifts	112	106	94.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	200	197	98.5
¹³C chemical shifts	196	98	50.0
¹⁵N chemical shifts	97	95	97.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	421	359	85.3
¹³C chemical shifts	255	244	95.7
¹⁵N chemical shifts	15	11	73.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	59	59	100.0
¹³C chemical shifts	59	59	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	27	17	63.0
¹³C chemical shifts	26	16	61.5
¹⁵N chemical shifts	1	1	100.0

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 98, Sequence coverage: 98.0%
- Total number of restraints: 2098
- Weight of restraints: 1.0 (2098)
- Potential type of restraints: upper-bound-parabolic (2098)
- Range of distance target values: 2.76, 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 bacteriocin, immunity protein, solution structure, PisI

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Found 1 Document (0.683 seconds)

BMRB: 15673

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. PisI, : 1 : 7 entities Detail

Experiments performed 11 experiments Detail

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NMR combined restraints 3 contents Detail