Solution NMR structure of VV2_0175 from Vibrio vulnificus, NESG target VnR1 and CSGID target IDP91333
MHHHHHHSSG VDLGTENLYF QSNAMSKTAK LNNEEKLVKK ALEIGGKMAK MQGFDLPQSP QPVRVKAVYL FLVDAKQIAP LPDSKLDGAN IKHRLALWIH AALPDNDPLK
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 73.1 % (954 of 1305) | 75.0 % (512 of 683) | 72.4 % (367 of 507) | 65.2 % (75 of 115) |
Backbone | 69.5 % (449 of 646) | 69.9 % (153 of 219) | 70.1 % (227 of 324) | 67.0 % (69 of 103) |
Sidechain | 76.5 % (584 of 763) | 77.4 % (359 of 464) | 76.3 % (219 of 287) | 50.0 % (6 of 12) |
Aromatic | 40.0 % (36 of 90) | 46.7 % (21 of 45) | 31.8 % (14 of 44) | 100.0 % (1 of 1) |
Methyl | 85.2 % (104 of 122) | 85.2 % (52 of 61) | 85.2 % (52 of 61) |
1. VV2 0175
MHHHHHHSSG VDLGTENLYF QSNAMSKTAK LNNEEKLVKK ALEIGGKMAK MQGFDLPQSP QPVRVKAVYL FLVDAKQIAP LPDSKLDGAN IKHRLALWIH AALPDNDPLKSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | VV2_0175 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | NaN3 | natural abundance | 0.01 % | |
6 | benzamidine | natural abundance | 10 mM | |
7 | inhibitor cocktail | natural abundance | 1 na | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | VV2_0175 | [U-7% 13C; U-100% 15N] | 0.2 mM | |
11 | TRIS | [U-100% 2H] | 10 mM | |
12 | sodium chloride | natural abundance | 300 mM | |
13 | DTT | [U-100% 2H] | 10 mM | |
14 | NaN3 | natural abundance | 0.01 % | |
15 | benzamidine | natural abundance | 10 mM | |
16 | inhibitor cocktail | natural abundance | 1 na | |
17 | H2O | natural abundance | 90 % | |
18 | D2O | natural abundance | 10 % |
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 - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | VV2_0175 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | NaN3 | natural abundance | 0.01 % | |
6 | benzamidine | natural abundance | 10 mM | |
7 | inhibitor cocktail | natural abundance | 1 na | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | VV2_0175 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | NaN3 | natural abundance | 0.01 % | |
6 | benzamidine | natural abundance | 10 mM | |
7 | inhibitor cocktail | natural abundance | 1 na | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | VV2_0175 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | NaN3 | natural abundance | 0.01 % | |
6 | benzamidine | natural abundance | 10 mM | |
7 | inhibitor cocktail | natural abundance | 1 na | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | VV2_0175 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | NaN3 | natural abundance | 0.01 % | |
6 | benzamidine | natural abundance | 10 mM | |
7 | inhibitor cocktail | natural abundance | 1 na | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | VV2_0175 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | NaN3 | natural abundance | 0.01 % | |
6 | benzamidine | natural abundance | 10 mM | |
7 | inhibitor cocktail | natural abundance | 1 na | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | VV2_0175 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | NaN3 | natural abundance | 0.01 % | |
6 | benzamidine | natural abundance | 10 mM | |
7 | inhibitor cocktail | natural abundance | 1 na | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | VV2_0175 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | NaN3 | natural abundance | 0.01 % | |
6 | benzamidine | natural abundance | 10 mM | |
7 | inhibitor cocktail | natural abundance | 1 na | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | VV2_0175 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | NaN3 | natural abundance | 0.01 % | |
6 | benzamidine | natural abundance | 10 mM | |
7 | inhibitor cocktail | natural abundance | 1 na | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | VV2_0175 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | NaN3 | natural abundance | 0.01 % | |
6 | benzamidine | natural abundance | 10 mM | |
7 | inhibitor cocktail | natural abundance | 1 na | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | VV2_0175 | [U-7% 13C; U-100% 15N] | 0.2 mM | |
11 | TRIS | [U-100% 2H] | 10 mM | |
12 | sodium chloride | natural abundance | 300 mM | |
13 | DTT | [U-100% 2H] | 10 mM | |
14 | NaN3 | natural abundance | 0.01 % | |
15 | benzamidine | natural abundance | 10 mM | |
16 | inhibitor cocktail | natural abundance | 1 na | |
17 | H2O | natural abundance | 90 % | |
18 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | VV2_0175 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | NaN3 | natural abundance | 0.01 % | |
6 | benzamidine | natural abundance | 10 mM | |
7 | inhibitor cocktail | natural abundance | 1 na | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | VV2_0175 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | NaN3 | natural abundance | 0.01 % | |
6 | benzamidine | natural abundance | 10 mM | |
7 | inhibitor cocktail | natural abundance | 1 na | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | VV2_0175 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | NaN3 | natural abundance | 0.01 % | |
6 | benzamidine | natural abundance | 10 mM | |
7 | inhibitor cocktail | natural abundance | 1 na | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | VV2_0175 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | NaN3 | natural abundance | 0.01 % | |
6 | benzamidine | natural abundance | 10 mM | |
7 | inhibitor cocktail | natural abundance | 1 na | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | VV2_0175 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | NaN3 | natural abundance | 0.01 % | |
6 | benzamidine | natural abundance | 10 mM | |
7 | inhibitor cocktail | natural abundance | 1 na | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | VV2_0175 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | [U-100% 2H] | 10 mM | |
5 | NaN3 | natural abundance | 0.01 % | |
6 | benzamidine | natural abundance | 10 mM | |
7 | inhibitor cocktail | natural abundance | 1 na | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19000_2m4e.nef |
Input source #2: Coordindates | 2m4e.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------ MHHHHHHSSGVDLGTENLYFQSNAMSKTAKLNNEEKLVKKALEIGGKMAKMQGFDLPQSPQPVRVKAVYLFLVDAKQIAPLPDSKLDGANIKHRLALWIH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MHHHHHHSSGVDLGTENLYFQSNAMSKTAKLNNEEKLVKKALEIGGKMAKMQGFDLPQSPQPVRVKAVYLFLVDAKQIAPLPDSKLDGANIKHRLALWIH --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 --80------ AALPDNDPLK |||||||||| AALPDNDPLK -------110
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 110 | 0 | 0 | 100.0 |
Content subtype: combined_19000_2m4e.nef
Assigned chemical shifts
--------------------------------10--------20--------30--------40--------50--------60--------70------ MHHHHHHSSGVDLGTENLYFQSNAMSKTAKLNNEEKLVKKALEIGGKMAKMQGFDLPQSPQPVRVKAVYLFLVDAKQIAPLPDSKLDGANIKHRLALWIH ||||| |||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||| ..........................KTAKL.NEEKLVKKALEIGGKMAKMQGFDLPQSP.PVRVKAVYLFLVDAKQIAPLPDSKLDGANIKHRLALWIH --80------ AALPDNDPLK ||||| |||| AALPD.DPLK
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 683 | 499 | 73.1 |
13C chemical shifts | 507 | 356 | 70.2 |
15N chemical shifts | 117 | 71 | 60.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 219 | 149 | 68.0 |
13C chemical shifts | 220 | 144 | 65.5 |
15N chemical shifts | 103 | 65 | 63.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 464 | 350 | 75.4 |
13C chemical shifts | 287 | 212 | 73.9 |
15N chemical shifts | 14 | 6 | 42.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 65 | 55 | 84.6 |
13C chemical shifts | 65 | 55 | 84.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 45 | 21 | 46.7 |
13C chemical shifts | 44 | 14 | 31.8 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
--------------------------------10--------20--------30--------40--------50--------60--------70------ MHHHHHHSSGVDLGTENLYFQSNAMSKTAKLNNEEKLVKKALEIGGKMAKMQGFDLPQSPQPVRVKAVYLFLVDAKQIAPLPDSKLDGANIKHRLALWIH || || |||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||| ..........................KT.KL.NEEKLVKKALEIGGKMAKMQGFDLPQSP.PVRVKAVYLFLVDAKQIAPLPDSKLDGANIKHRLALWIH --80------ AALPDNDPLK ||||| |||| AALPD.DPLK
Dihedral angle restraints
--------------------------------10--------20--------30--------40--------50--------60--------70------ MHHHHHHSSGVDLGTENLYFQSNAMSKTAKLNNEEKLVKKALEIGGKMAKMQGFDLPQSPQPVRVKAVYLFLVDAKQIAPLPDSKLDGANIKHRLALWIH ||||||||||||||||||||||| |||||||||||||||||||||||| |||||||||||||| ................................NEEKLVKKALEIGGKMAKMQGFD......PVRVKAVYLFLVDAKQIAPLPDSK.DGANIKHRLALWIH --------------------------------10--------20--------30--------40--------50--------60--------70------ --80------ AALPDNDPLK |||||| AALPDN --80--