Solution NMR Structure of the EGF-like 1 Domain of Human Fibulin-4. Northeast Structural Genomics Target HR6275.
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS6:SG | 1:CYS69:SG |
2 | disulfide | sing | 1:CYS13:SG | 1:CYS28:SG |
3 | disulfide | sing | 1:CYS19:SG | 1:CYS57:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 88.4 % (675 of 764) | 87.3 % (351 of 402) | 88.6 % (264 of 298) | 93.8 % (60 of 64) |
Backbone | 90.8 % (363 of 400) | 91.9 % (124 of 135) | 89.4 % (185 of 207) | 93.1 % (54 of 58) |
Sidechain | 86.0 % (369 of 429) | 85.0 % (227 of 267) | 87.2 % (136 of 156) | 100.0 % (6 of 6) |
Aromatic | 100.0 % (36 of 36) | 100.0 % (18 of 18) | 100.0 % (18 of 18) | |
Methyl | 100.0 % (54 of 54) | 100.0 % (27 of 27) | 100.0 % (27 of 27) |
1. EGF-like 1 Domain
SDVNECLTIP EACKGEMKCI NHYGGYLCLP RSAAVINDLH GEGPPPPVPP AQHPNPCPPG YEPDDQDSCV DSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | MES | natural abundance | 20 mM | |
4 | DSS | natural abundance | 50 uM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity | [U-100% 15N] | 0.3 mM | |
8 | sodium chloride | natural abundance | 150 mM | |
9 | MES | natural abundance | 20 mM | |
10 | DSS | natural abundance | 50 uM | |
11 | H2O | natural abundance | 90 % | |
12 | 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 | 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 |
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 |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | MES | natural abundance | 20 mM | |
4 | DSS | natural abundance | 50 uM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | MES | natural abundance | 20 mM | |
4 | DSS | natural abundance | 50 uM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | MES | natural abundance | 20 mM | |
4 | DSS | natural abundance | 50 uM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | MES | natural abundance | 20 mM | |
4 | DSS | natural abundance | 50 uM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | MES | natural abundance | 20 mM | |
4 | DSS | natural abundance | 50 uM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | MES | natural abundance | 20 mM | |
4 | DSS | natural abundance | 50 uM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | MES | natural abundance | 20 mM | |
4 | DSS | natural abundance | 50 uM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | MES | natural abundance | 20 mM | |
4 | DSS | natural abundance | 50 uM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | MES | natural abundance | 20 mM | |
4 | DSS | natural abundance | 50 uM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | MES | natural abundance | 20 mM | |
4 | DSS | natural abundance | 50 uM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | MES | natural abundance | 20 mM | |
4 | DSS | natural abundance | 50 uM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | MES | natural abundance | 20 mM | |
4 | DSS | natural abundance | 50 uM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | MES | natural abundance | 20 mM | |
4 | DSS | natural abundance | 50 uM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | MES | natural abundance | 20 mM | |
4 | DSS | natural abundance | 50 uM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | MES | natural abundance | 20 mM | |
4 | DSS | natural abundance | 50 uM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | MES | natural abundance | 20 mM | |
4 | DSS | natural abundance | 50 uM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
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 | entity | [U-100% 15N] | 0.3 mM | |
8 | sodium chloride | natural abundance | 150 mM | |
9 | MES | natural abundance | 20 mM | |
10 | DSS | natural abundance | 50 uM | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_16386_2kl7.nef |
Input source #2: Coordindates | 2kl7.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | True (see coordinates for details) |
Whether the assembly has a other bond | None |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
A:6:CYS:SG | A:69:CYS:SG | oxidized, CA 56.068, CB 40.544 ppm | oxidized, CA 55.62, CB 40.727 ppm | 2.031 |
A:13:CYS:SG | A:28:CYS:SG | oxidized, CA 52.752, CB 36.168 ppm | oxidized, CA 51.978, CB 37.734 ppm | 2.032 |
A:19:CYS:SG | A:57:CYS:SG | oxidized, CA 54.753, CB 43.915 ppm | oxidized, CA 59.103, CB 32.909 ppm | 2.031 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--------40--------50--------60--------70- SDVNECLTIPEACKGEMKCINHYGGYLCLPRSAAVINDLHGEGPPPPVPPAQHPNPCPPGYEPDDQDSCVD ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| SDVNECLTIPEACKGEMKCINHYGGYLCLPRSAAVINDLHGEGPPPPVPPAQHPNPCPPGYEPDDQDSCVD
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 71 | 0 | 0 | 100.0 |
Content subtype: combined_16386_2kl7.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70- SDVNECLTIPEACKGEMKCINHYGGYLCLPRSAAVINDLHGEGPPPPVPPAQHPNPCPPGYEPDDQDSCVD ||||||||||||||||||||||||||||||||||||||||||| || |||||||| ||||||||||||| SDVNECLTIPEACKGEMKCINHYGGYLCLPRSAAVINDLHGEG...PV.PAQHPNPC.PGYEPDDQDSCVD
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
22 | HIS | ND1 | 213.925 |
22 | HIS | NE2 | 177.743 |
40 | HIS | ND1 | 208.253 |
40 | HIS | NE2 | 178.462 |
53 | HIS | ND1 | 200.894 |
53 | HIS | NE2 | 178.557 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 298 | 264 | 88.6 |
1H chemical shifts | 402 | 351 | 87.3 |
15N chemical shifts | 65 | 61 | 93.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 142 | 128 | 90.1 |
1H chemical shifts | 135 | 124 | 91.9 |
15N chemical shifts | 58 | 54 | 93.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 156 | 136 | 87.2 |
1H chemical shifts | 267 | 227 | 85.0 |
15N chemical shifts | 7 | 7 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 28 | 28 | 100.0 |
1H chemical shifts | 28 | 28 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 18 | 18 | 100.0 |
1H chemical shifts | 18 | 18 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70- SDVNECLTIPEACKGEMKCINHYGGYLCLPRSAAVINDLHGEGPPPPVPPAQHPNPCPPGYEPDDQDSCVD |||||||||||||||||||| |||||||||||||||||| | | |||||||| ||||||||||||| .DVNECLTIPEACKGEMKCIN.YGGYLCLPRSAAVINDLH.E.....V.PAQHPNPC.PGYEPDDQDSCVD
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70- SDVNECLTIPEACKGEMKCINHYGGYLCLPRSAAVINDLHGEGPPPPVPPAQHPNPCPPGYEPDDQDSCVD |||||||||||||||||||||||||||| ||||||||||||||||||||| .......TIPEACKGEMKCINHYGGYLCLPRSAAV...........PVPPAQHPNPCPPGYEPDDQD --------10--------20--------30--------40--------50--------60-------