NMR Solution Structure of MINA-1(254-334)
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 88.8 % (891 of 1003) | 96.6 % (506 of 524) | 75.9 % (290 of 382) | 97.9 % (95 of 97) |
Backbone | 81.8 % (419 of 512) | 97.7 % (170 of 174) | 65.4 % (166 of 254) | 98.8 % (83 of 84) |
Sidechain | 96.5 % (553 of 573) | 96.0 % (336 of 350) | 97.6 % (205 of 210) | 92.3 % (12 of 13) |
Aromatic | 87.5 % (42 of 48) | 87.5 % (21 of 24) | 87.0 % (20 of 23) | 100.0 % (1 of 1) |
Methyl | 100.0 % (96 of 96) | 100.0 % (48 of 48) | 100.0 % (48 of 48) |
1. entity 1
SGSHMKTCVV EKIKQWIPTT EVGKILGNRA AVKKHIERQF NCVITVHTEV QSSFGATPVE IVAQNKEQCQ EARNAVMSLM QSHQDKSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 5.0, Details 1 mM [U-99% 13C; U-99% 15N] MINA-1(254-334), 20 mM sodium phosphate, 50 mM sodium chloride, 2 mM DTT, 0.5 mM EDTA, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MINA-1(254-334) | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | natural abundance | 2 mM | |
5 | EDTA | natural abundance | 0.5 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 899.6001 Hz | internal | indirect | 0.2514495 |
1H | water | protons | 899.6001 Hz | internal | direct | 1.0 |
15N | water | protons | 899.6001 Hz | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 899.6001 Hz | internal | indirect | 0.2514495 |
1H | water | protons | 899.6001 Hz | internal | direct | 1.0 |
15N | water | protons | 899.6001 Hz | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 899.6001 Hz | internal | indirect | 0.2514495 |
1H | water | protons | 899.6001 Hz | internal | direct | 1.0 |
15N | water | protons | 899.6001 Hz | internal | indirect | 0.1013291 |
Bruker Avance - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 5.0, Details 1 mM [U-99% 13C; U-99% 15N] MINA-1(254-334), 20 mM sodium phosphate, 50 mM sodium chloride, 2 mM DTT, 0.5 mM EDTA, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MINA-1(254-334) | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | natural abundance | 2 mM | |
5 | EDTA | natural abundance | 0.5 mM |
Bruker Avance - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 5.0, Details 1 mM [U-99% 13C; U-99% 15N] MINA-1(254-334), 20 mM sodium phosphate, 50 mM sodium chloride, 2 mM DTT, 0.5 mM EDTA, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MINA-1(254-334) | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | natural abundance | 2 mM | |
5 | EDTA | natural abundance | 0.5 mM |
Bruker Avance - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 5.0, Details 1 mM [U-99% 13C; U-99% 15N] MINA-1(254-334), 20 mM sodium phosphate, 50 mM sodium chloride, 2 mM DTT, 0.5 mM EDTA, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MINA-1(254-334) | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | natural abundance | 2 mM | |
5 | EDTA | natural abundance | 0.5 mM |
Bruker Avance - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 5.0, Details 1 mM [U-99% 13C; U-99% 15N] MINA-1(254-334), 20 mM sodium phosphate, 50 mM sodium chloride, 2 mM DTT, 0.5 mM EDTA, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MINA-1(254-334) | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | natural abundance | 2 mM | |
5 | EDTA | natural abundance | 0.5 mM |
Bruker Avance - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 5.0, Details 1 mM [U-99% 13C; U-99% 15N] MINA-1(254-334), 20 mM sodium phosphate, 50 mM sodium chloride, 2 mM DTT, 0.5 mM EDTA, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MINA-1(254-334) | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | natural abundance | 2 mM | |
5 | EDTA | natural abundance | 0.5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 5.0, Details 1 mM [U-99% 13C; U-99% 15N] MINA-1(254-334), 20 mM sodium phosphate, 50 mM sodium chloride, 2 mM DTT, 0.5 mM EDTA, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MINA-1(254-334) | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | natural abundance | 2 mM | |
5 | EDTA | natural abundance | 0.5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 5.0, Details 1 mM [U-99% 13C; U-99% 15N] MINA-1(254-334), 20 mM sodium phosphate, 50 mM sodium chloride, 2 mM DTT, 0.5 mM EDTA, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MINA-1(254-334) | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | natural abundance | 2 mM | |
5 | EDTA | natural abundance | 0.5 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 5.0, Details 1 mM [U-99% 13C; U-99% 15N] MINA-1(254-334), 20 mM sodium phosphate, 50 mM sodium chloride, 2 mM DTT, 0.5 mM EDTA, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MINA-1(254-334) | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | natural abundance | 2 mM | |
5 | EDTA | natural abundance | 0.5 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293.15 K, pH 5.0, Details 1 mM [U-99% 13C; U-99% 15N] MINA-1(254-334), 20 mM sodium phosphate, 50 mM sodium chloride, 2 mM DTT, 0.5 mM EDTA, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MINA-1(254-334) | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | natural abundance | 2 mM | |
5 | EDTA | natural abundance | 0.5 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_34220_6fbl.nef |
Input source #2: Coordindates | 6fbl.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------ SGSHMKTCVVEKIKQWIPTTEVGKILGNRAAVKKHIERQFNCVITVHTEVQSSFGATPVEIVAQNKEQCQEARNAVMSLMQSHQDK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| SGSHMKTCVVEKIKQWIPTTEVGKILGNRAAVKKHIERQFNCVITVHTEVQSSFGATPVEIVAQNKEQCQEARNAVMSLMQSHQDK
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 86 | 0 | 0 | 100.0 |
Content subtype: combined_34220_6fbl.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80------ SGSHMKTCVVEKIKQWIPTTEVGKILGNRAAVKKHIERQFNCVITVHTEVQSSFGATPVEIVAQNKEQCQEARNAVMSLMQSHQDK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .GSHMKTCVVEKIKQWIPTTEVGKILGNRAAVKKHIERQFNCVITVHTEVQSSFGATPVEIVAQNKEQCQEARNAVMSLMQSHQDK
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
29 | ARG | HH11 | 7.194 |
29 | ARG | NH1 | 85.173 |
38 | ARG | HH11 | 7.276 |
38 | ARG | NH1 | 84.762 |
73 | ARG | HH11 | 7.217 |
73 | ARG | NH1 | 83.078 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 524 | 503 | 96.0 |
13C chemical shifts | 382 | 286 | 74.9 |
15N chemical shifts | 100 | 95 | 95.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 174 | 172 | 98.9 |
13C chemical shifts | 172 | 85 | 49.4 |
15N chemical shifts | 84 | 83 | 98.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 350 | 331 | 94.6 |
13C chemical shifts | 210 | 201 | 95.7 |
15N chemical shifts | 16 | 12 | 75.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 51 | 51 | 100.0 |
13C chemical shifts | 51 | 51 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 24 | 20 | 83.3 |
13C chemical shifts | 23 | 19 | 82.6 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80------ SGSHMKTCVVEKIKQWIPTTEVGKILGNRAAVKKHIERQFNCVITVHTEVQSSFGATPVEIVAQNKEQCQEARNAVMSLMQSHQDK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .GSHMKTCVVEKIKQWIPTTEVGKILGNRAAVKKHIERQFNCVITVHTEVQSSFGATPVEIVAQNKEQCQEARNAVMSLMQSHQDK