NMR solution structure of the EH 1 domain from human intersectin-1 protein. Northeast Structural Genomics Consortium target HR3646e.
MGHHHHHHSH MAQFPTPFGG SLDTWAITVE ERAKHDQQFH SLKPISGFIT GDQARNFFFQ SGLPQPVLAQ IWALADMNND GRMDQVEFSI AMKLIKLKLQ GYQLPSALPP VMKQQPVAIS S
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 76.6 % (1105 of 1442) | 83.1 % (625 of 752) | 65.4 % (367 of 561) | 87.6 % (113 of 129) |
Backbone | 75.4 % (534 of 708) | 88.4 % (213 of 241) | 62.3 % (221 of 355) | 89.3 % (100 of 112) |
Sidechain | 79.2 % (671 of 847) | 80.6 % (412 of 511) | 77.1 % (246 of 319) | 76.5 % (13 of 17) |
Aromatic | 43.9 % (65 of 148) | 47.3 % (35 of 74) | 38.9 % (28 of 72) | 100.0 % (2 of 2) |
Methyl | 93.1 % (108 of 116) | 93.1 % (54 of 58) | 93.1 % (54 of 58) |
1. HR3646E
MGHHHHHHSH MAQFPTPFGG SLDTWAITVE ERAKHDQQFH SLKPISGFIT GDQARNFFFQ SGLPQPVLAQ IWALADMNND GRMDQVEFSI AMKLIKLKLQ GYQLPSALPP VMKQQPVAIS SSolvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HR3646E | [U-98% 13C; U-98% 15N] | 0.87 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H20 | natural abundance | 90 % | |
8 | D20 | natural abundance | 10 % |
Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | HR3646E | [U-5% 13C; U-98% 15N] | 0.81 mM | |
10 | MES | natural abundance | 20 mM | |
11 | sodium chloride | natural abundance | 200 mM | |
12 | calcium chloride | natural abundance | 5 mM | |
13 | DTT | natural abundance | 10 mM | |
14 | sodium azide | natural abundance | 0.02 % | |
15 | H20 | natural abundance | 90 % | |
16 | D20 | natural abundance | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HR3646E | [U-98% 13C; U-98% 15N] | 0.87 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H20 | natural abundance | 90 % | |
8 | D20 | natural abundance | 10 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HR3646E | [U-98% 13C; U-98% 15N] | 0.87 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H20 | natural abundance | 90 % | |
8 | D20 | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HR3646E | [U-98% 13C; U-98% 15N] | 0.87 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H20 | natural abundance | 90 % | |
8 | D20 | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | HR3646E | [U-5% 13C; U-98% 15N] | 0.81 mM | |
10 | MES | natural abundance | 20 mM | |
11 | sodium chloride | natural abundance | 200 mM | |
12 | calcium chloride | natural abundance | 5 mM | |
13 | DTT | natural abundance | 10 mM | |
14 | sodium azide | natural abundance | 0.02 % | |
15 | H20 | natural abundance | 90 % | |
16 | D20 | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HR3646E | [U-98% 13C; U-98% 15N] | 0.87 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H20 | natural abundance | 90 % | |
8 | D20 | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HR3646E | [U-98% 13C; U-98% 15N] | 0.87 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H20 | natural abundance | 90 % | |
8 | D20 | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HR3646E | [U-98% 13C; U-98% 15N] | 0.87 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H20 | natural abundance | 90 % | |
8 | D20 | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HR3646E | [U-98% 13C; U-98% 15N] | 0.87 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H20 | natural abundance | 90 % | |
8 | D20 | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HR3646E | [U-98% 13C; U-98% 15N] | 0.87 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H20 | natural abundance | 90 % | |
8 | D20 | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HR3646E | [U-98% 13C; U-98% 15N] | 0.87 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | sodium azide | natural abundance | 0.02 % | |
7 | H20 | natural abundance | 90 % | |
8 | D20 | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_16250_2khn.nef |
Input source #2: Coordindates | 2khn.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 MGHHHHHHSHMAQFPTPFGGSLDTWAITVEERAKHDQQFHSLKPISGFITGDQARNFFFQSGLPQPVLAQIWALADMNNDGRMDQVEFSIAMKLIKLKLQ |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGHHHHHHSHMAQFPTPFGGSLDTWAITVEERAKHDQQFHSLKPISGFITGDQARNFFFQSGLPQPVLAQIWALADMNNDGRMDQVEFSIAMKLIKLKLQ -------110-------120- GYQLPSALPPVMKQQPVAISS ||||||||||||||||||||| GYQLPSALPPVMKQQPVAISS
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 121 | 0 | 0 | 100.0 |
Content subtype: combined_16250_2khn.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGHHHHHHSHMAQFPTPFGGSLDTWAITVEERAKHDQQFHSLKPISGFITGDQARNFFFQSGLPQPVLAQIWALADMNNDGRMDQVEFSIAMKLIKLKLQ ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ...........AQFPTPFGGSLDTWAITVEERAKHDQQFHSLKPISGFITGDQARNFFFQSGLPQPVLAQIWALADMNNDGRMDQVEFSIAMKLIKLKLQ -------110-------120- GYQLPSALPPVMKQQPVAISS ||| |||| |||||||||||| GYQ.PSAL.PVMKQQPVAISS
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 752 | 623 | 82.8 |
13C chemical shifts | 561 | 352 | 62.7 |
15N chemical shifts | 132 | 112 | 84.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 241 | 215 | 89.2 |
13C chemical shifts | 242 | 108 | 44.6 |
15N chemical shifts | 112 | 100 | 89.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 511 | 408 | 79.8 |
13C chemical shifts | 319 | 244 | 76.5 |
15N chemical shifts | 20 | 12 | 60.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 64 | 59 | 92.2 |
13C chemical shifts | 64 | 59 | 92.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 74 | 32 | 43.2 |
13C chemical shifts | 72 | 26 | 36.1 |
15N chemical shifts | 2 | 2 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGHHHHHHSHMAQFPTPFGGSLDTWAITVEERAKHDQQFHSLKPISGFITGDQARNFFFQSGLPQPVLAQIWALADMNNDGRMDQVEFSIAMKLIKLKLQ |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..............PTPFGGSLDTWAITVEERAKHDQQFHSLKPISGFITGDQARNFFFQSGLPQPVLAQIWALADMNNDGRMDQVEFSIAMKLIKLKLQ -------110-------120- GYQLPSALPPVMKQQPVAISS ||| |||| |||||||||||| GYQ.PSAL.PVMKQQPVAISS
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGHHHHHHSHMAQFPTPFGGSLDTWAITVEERAKHDQQFHSLKPISGFITGDQARNFFFQSGLPQPVLAQIWALADMNNDGRMDQVEFSIAMKLIKLKLQ |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..................GGSLDTWAITVEERAKHDQQFHSLKPISGFITGDQARNFFFQSGLPQPVLAQIWALADMNNDGRMDQVEFSIAMKLIKLKLQ --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120- GYQLPSALPPVMKQQPVAISS |||||||||||||| GYQLPSALPPVMKQ -------110----