NMR solution structure of A2LD1 (gi:13879369)
MAHIFVYGTL KRGQPNHKVM LDHSHGLAAF RGRGCTVESF PLVIAGEHNI PWLLYLPGKG HCVTGEIYEV DEQMLRFLDD FEDCPSMYQR TALQVQVLEW EGDGDPGDSV QCFVYTTATY APEWLFLPYH ESYDSEGPHG LRYNPRENR
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 83.6 % (1453 of 1739) | 91.0 % (819 of 900) | 70.5 % (484 of 687) | 98.7 % (150 of 152) |
Backbone | 82.8 % (724 of 874) | 98.3 % (297 of 302) | 67.0 % (290 of 433) | 98.6 % (137 of 139) |
Sidechain | 86.2 % (862 of 1000) | 87.3 % (522 of 598) | 84.1 % (327 of 389) | 100.0 % (13 of 13) |
Aromatic | 65.2 % (137 of 210) | 78.1 % (82 of 105) | 51.0 % (52 of 102) | 100.0 % (3 of 3) |
Methyl | 96.4 % (135 of 140) | 97.1 % (68 of 70) | 95.7 % (67 of 70) |
1. gi-13879369
MAHIFVYGTL KRGQPNHKVM LDHSHGLAAF RGRGCTVESF PLVIAGEHNI PWLLYLPGKG HCVTGEIYEV DEQMLRFLDD FEDCPSMYQR TALQVQVLEW EGDGDPGDSV QCFVYTTATY APEWLFLPYH ESYDSEGPHG LRYNPRENRSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 6.0 (±0.05)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | gi-13879369 | [U-100% 13C; U-100% 15N] | 1.1 (±0.1) mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | [U-100% 2H] | 4.5 mM | |
5 | DTT | natural abundance | 0.5 mM | |
6 | H2O | natural abundance | 90 % | |
7 | 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 | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 6.0 (±0.05)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | gi-13879369 | [U-100% 13C; U-100% 15N] | 1.1 (±0.1) mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | [U-100% 2H] | 4.5 mM | |
5 | DTT | natural abundance | 0.5 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 6.0 (±0.05)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | gi-13879369 | [U-100% 13C; U-100% 15N] | 1.1 (±0.1) mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | [U-100% 2H] | 4.5 mM | |
5 | DTT | natural abundance | 0.5 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 6.0 (±0.05)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | gi-13879369 | [U-100% 13C; U-100% 15N] | 1.1 (±0.1) mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | [U-100% 2H] | 4.5 mM | |
5 | DTT | natural abundance | 0.5 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 6.0 (±0.05)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | gi-13879369 | [U-100% 13C; U-100% 15N] | 1.1 (±0.1) mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | [U-100% 2H] | 4.5 mM | |
5 | DTT | natural abundance | 0.5 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 6.0 (±0.05)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | gi-13879369 | [U-100% 13C; U-100% 15N] | 1.1 (±0.1) mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | [U-100% 2H] | 4.5 mM | |
5 | DTT | natural abundance | 0.5 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 6.0 (±0.05)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | gi-13879369 | [U-100% 13C; U-100% 15N] | 1.1 (±0.1) mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | [U-100% 2H] | 4.5 mM | |
5 | DTT | natural abundance | 0.5 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 6.0 (±0.05)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | gi-13879369 | [U-100% 13C; U-100% 15N] | 1.1 (±0.1) mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | [U-100% 2H] | 4.5 mM | |
5 | DTT | natural abundance | 0.5 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 6.0 (±0.05)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | gi-13879369 | [U-100% 13C; U-100% 15N] | 1.1 (±0.1) mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | DTT | [U-100% 2H] | 4.5 mM | |
5 | DTT | natural abundance | 0.5 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_16380_2kl2.nef |
Input source #2: Coordindates | 2kl2.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 MAHIFVYGTLKRGQPNHKVMLDHSHGLAAFRGRGCTVESFPLVIAGEHNIPWLLYLPGKGHCVTGEIYEVDEQMLRFLDDFEDCPSMYQRTALQVQVLEW |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MAHIFVYGTLKRGQPNHKVMLDHSHGLAAFRGRGCTVESFPLVIAGEHNIPWLLYLPGKGHCVTGEIYEVDEQMLRFLDDFEDCPSMYQRTALQVQVLEW -------110-------120-------130-------140--------- EGDGDPGDSVQCFVYTTATYAPEWLFLPYHESYDSEGPHGLRYNPRENR ||||||||||||||||||||||||||||||||||||||||||||||||| EGDGDPGDSVQCFVYTTATYAPEWLFLPYHESYDSEGPHGLRYNPRENR
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 149 | 0 | 0 | 100.0 |
Content subtype: combined_16380_2kl2.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MAHIFVYGTLKRGQPNHKVMLDHSHGLAAFRGRGCTVESFPLVIAGEHNIPWLLYLPGKGHCVTGEIYEVDEQMLRFLDDFEDCPSMYQRTALQVQVLEW ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .AHIFVYGTLKRGQPNHKVMLDHSHGLAAFRGRGCTVESFPLVIAGEHNIPWLLYLPGKGHCVTGEIYEVDEQMLRFLDDFEDCPSMYQRTALQVQVLEW -------110-------120-------130-------140--------- EGDGDPGDSVQCFVYTTATYAPEWLFLPYHESYDSEGPHGLRYNPRENR ||||||||||||||||||||||||||||||||||||||||||||||||| EGDGDPGDSVQCFVYTTATYAPEWLFLPYHESYDSEGPHGLRYNPRENR
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 900 | 811 | 90.1 |
13C chemical shifts | 687 | 471 | 68.6 |
15N chemical shifts | 160 | 153 | 95.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 302 | 296 | 98.0 |
13C chemical shifts | 298 | 147 | 49.3 |
15N chemical shifts | 139 | 134 | 96.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 598 | 515 | 86.1 |
13C chemical shifts | 389 | 324 | 83.3 |
15N chemical shifts | 21 | 19 | 90.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 74 | 70 | 94.6 |
13C chemical shifts | 74 | 70 | 94.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 105 | 82 | 78.1 |
13C chemical shifts | 102 | 52 | 51.0 |
15N chemical shifts | 3 | 3 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MAHIFVYGTLKRGQPNHKVMLDHSHGLAAFRGRGCTVESFPLVIAGEHNIPWLLYLPGKGHCVTGEIYEVDEQMLRFLDDFEDCPSMYQRTALQVQVLEW ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .AHIFVYGTLKRGQPNHKVMLDHSHGLAAFRGRGCTVESFPLVIAGEHNIPWLLYLPGKGHCVTGEIYEVDEQMLRFLDDFEDCPSMYQRTALQVQVLEW -------110-------120-------130-------140--------- EGDGDPGDSVQCFVYTTATYAPEWLFLPYHESYDSEGPHGLRYNPRENR |||||||||||||||||||| |||||||||||||||||||||||||||| EGDGDPGDSVQCFVYTTATY.PEWLFLPYHESYDSEGPHGLRYNPRENR