NMR resonance assignment of the N-terminal domain of the lantibiotic immunity protein NisI
YQTSHKKVRF DEGSYTNFIY DNKSYFVTDK EIPQENVNNS KVKFYKLLIV DMKSEKLLSS SNKNSVTLVL NNIYEASDKS LCMGINDRYY KILPESDKGA VKALRLQNF
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 96.3 % (1290 of 1339) | 95.9 % (673 of 702) | 96.7 % (499 of 516) | 97.5 % (118 of 121) |
Backbone | 98.3 % (639 of 650) | 97.7 % (214 of 219) | 99.1 % (321 of 324) | 97.2 % (104 of 107) |
Sidechain | 95.1 % (756 of 795) | 95.0 % (459 of 483) | 95.0 % (283 of 298) | 100.0 % (14 of 14) |
Aromatic | 79.7 % (94 of 118) | 79.7 % (47 of 59) | 79.7 % (47 of 59) | |
Methyl | 100.0 % (110 of 110) | 100.0 % (55 of 55) | 100.0 % (55 of 55) |
1. NisI
YQTSHKKVRF DEGSYTNFIY DNKSYFVTDK EIPQENVNNS KVKFYKLLIV DMKSEKLLSS SNKNSVTLVL NNIYEASDKS LCMGINDRYY KILPESDKGA VKALRLQNFSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium phosphate | natural abundance | 50 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DSS | natural abundance | 30 uM | |
4 | NisI2-110 | [U-15N] | 400 uM | |
5 | D2O | natural abundance | 10 % | |
6 | H2O | natural abundance | 90 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | sodium phosphate | natural abundance | 50 mM | |
8 | sodium chloride | natural abundance | 100 mM | |
9 | DSS | natural abundance | 30 uM | |
10 | NisI2-110 | [U-13C; U-15N] | 400 uM | |
11 | D2O | natural abundance | 10 % | |
12 | H2O | natural abundance | 90 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium phosphate | natural abundance | 50 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DSS | natural abundance | 30 uM | |
4 | NisI2-110 | [U-15N] | 400 uM | |
5 | D2O | natural abundance | 10 % | |
6 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | sodium phosphate | natural abundance | 50 mM | |
8 | sodium chloride | natural abundance | 100 mM | |
9 | DSS | natural abundance | 30 uM | |
10 | NisI2-110 | [U-13C; U-15N] | 400 uM | |
11 | D2O | natural abundance | 10 % | |
12 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | sodium phosphate | natural abundance | 50 mM | |
8 | sodium chloride | natural abundance | 100 mM | |
9 | DSS | natural abundance | 30 uM | |
10 | NisI2-110 | [U-13C; U-15N] | 400 uM | |
11 | D2O | natural abundance | 10 % | |
12 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | sodium phosphate | natural abundance | 50 mM | |
8 | sodium chloride | natural abundance | 100 mM | |
9 | DSS | natural abundance | 30 uM | |
10 | NisI2-110 | [U-13C; U-15N] | 400 uM | |
11 | D2O | natural abundance | 10 % | |
12 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | sodium phosphate | natural abundance | 50 mM | |
8 | sodium chloride | natural abundance | 100 mM | |
9 | DSS | natural abundance | 30 uM | |
10 | NisI2-110 | [U-13C; U-15N] | 400 uM | |
11 | D2O | natural abundance | 10 % | |
12 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | sodium phosphate | natural abundance | 50 mM | |
8 | sodium chloride | natural abundance | 100 mM | |
9 | DSS | natural abundance | 30 uM | |
10 | NisI2-110 | [U-13C; U-15N] | 400 uM | |
11 | D2O | natural abundance | 10 % | |
12 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | sodium phosphate | natural abundance | 50 mM | |
8 | sodium chloride | natural abundance | 100 mM | |
9 | DSS | natural abundance | 30 uM | |
10 | NisI2-110 | [U-13C; U-15N] | 400 uM | |
11 | D2O | natural abundance | 10 % | |
12 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | sodium phosphate | natural abundance | 50 mM | |
8 | sodium chloride | natural abundance | 100 mM | |
9 | DSS | natural abundance | 30 uM | |
10 | NisI2-110 | [U-13C; U-15N] | 400 uM | |
11 | D2O | natural abundance | 10 % | |
12 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | sodium phosphate | natural abundance | 50 mM | |
8 | sodium chloride | natural abundance | 100 mM | |
9 | DSS | natural abundance | 30 uM | |
10 | NisI2-110 | [U-13C; U-15N] | 400 uM | |
11 | D2O | natural abundance | 10 % | |
12 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium phosphate | natural abundance | 50 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DSS | natural abundance | 30 uM | |
4 | NisI2-110 | [U-15N] | 400 uM | |
5 | D2O | natural abundance | 10 % | |
6 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | sodium phosphate | natural abundance | 50 mM | |
8 | sodium chloride | natural abundance | 100 mM | |
9 | DSS | natural abundance | 30 uM | |
10 | NisI2-110 | [U-13C; U-15N] | 400 uM | |
11 | D2O | natural abundance | 10 % | |
12 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | sodium phosphate | natural abundance | 50 mM | |
8 | sodium chloride | natural abundance | 100 mM | |
9 | DSS | natural abundance | 30 uM | |
10 | NisI2-110 | [U-13C; U-15N] | 400 uM | |
11 | D2O | natural abundance | 10 % | |
12 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | sodium phosphate | natural abundance | 50 mM | |
8 | sodium chloride | natural abundance | 100 mM | |
9 | DSS | natural abundance | 30 uM | |
10 | NisI2-110 | [U-13C; U-15N] | 400 uM | |
11 | D2O | natural abundance | 10 % | |
12 | H2O | natural abundance | 90 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25175_2n32.nef |
Input source #2: Coordindates | 2n32.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
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
-------10--------20--------30--------40--------50--------60--------70--------80--------90-------100- YQTSHKKVRFDEGSYTNFIYDNKSYFVTDKEIPQENVNNSKVKFYKLLIVDMKSEKLLSSSNKNSVTLVLNNIYEASDKSLCMGINDRYYKILPESDKGA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| YQTSHKKVRFDEGSYTNFIYDNKSYFVTDKEIPQENVNNSKVKFYKLLIVDMKSEKLLSSSNKNSVTLVLNNIYEASDKSLCMGINDRYYKILPESDKGA --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ------110 VKALRLQNF ||||||||| VKALRLQNF ---------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 109 | 0 | 0 | 100.0 |
Content subtype: combined_25175_2n32.nef
Assigned chemical shifts
-------10--------20--------30--------40--------50--------60--------70--------80--------90-------100- YQTSHKKVRFDEGSYTNFIYDNKSYFVTDKEIPQENVNNSKVKFYKLLIVDMKSEKLLSSSNKNSVTLVLNNIYEASDKSLCMGINDRYYKILPESDKGA ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .QTSHKKVRFDEGSYTNFIYDNKSYFVTDKEIPQENVNNSKVKFYKLLIVDMKSEKLLSSSNKNSVTLVLNNIYEASDKSLCMGINDRYYKILPESDKGA ------110 VKALRLQNF ||||||||| VKALRLQNF
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 702 | 669 | 95.3 |
13C chemical shifts | 516 | 493 | 95.5 |
15N chemical shifts | 124 | 117 | 94.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 219 | 213 | 97.3 |
13C chemical shifts | 218 | 215 | 98.6 |
15N chemical shifts | 107 | 103 | 96.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 483 | 456 | 94.4 |
13C chemical shifts | 298 | 278 | 93.3 |
15N chemical shifts | 17 | 14 | 82.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 57 | 57 | 100.0 |
13C chemical shifts | 57 | 56 | 98.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 59 | 47 | 79.7 |
13C chemical shifts | 59 | 47 | 79.7 |
Distance restraints
-------10--------20--------30--------40--------50--------60--------70--------80--------90-------100- YQTSHKKVRFDEGSYTNFIYDNKSYFVTDKEIPQENVNNSKVKFYKLLIVDMKSEKLLSSSNKNSVTLVLNNIYEASDKSLCMGINDRYYKILPESDKGA || ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .QT..KKVRFDEGSYTNFIYDNKSYFVTDKEIPQENVNNSKVKFYKLLIVDMKSEKLLSSSNKNSVTLVLNNIYEASDKSLCMGINDRYYKILPESDKGA ------110 VKALRLQNF ||||||||| VKALRLQNF
Dihedral angle restraints
-------10--------20--------30--------40--------50--------60--------70--------80--------90-------100- YQTSHKKVRFDEGSYTNFIYDNKSYFVTDKEIPQENVNNSKVKFYKLLIVDMKSEKLLSSSNKNSVTLVLNNIYEASDKSLCMGINDRYYKILPESDKGA |||||||||||||||||||||||||||||||| ||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||| .......VRFDEGSYTNFIYDNKSYFVTDKEIPQENVNN..VKFYKLLIVDMKSEKLLSS.NKNSVTLVLNNIYEASDKSLCMGINDRYYKILPESDKGA ------110 VKALRLQNF |||||| ...LRLQNF