NMR structure of Acyl carrier protein from Brucella melitensis. Seattle Structure Genomics Center for Infectious Disease (SSGCID)
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 86.3 % (728 of 844) | 83.1 % (353 of 425) | 88.0 % (300 of 341) | 96.2 % (75 of 78) |
Backbone | 95.3 % (450 of 472) | 93.2 % (151 of 162) | 96.6 % (224 of 232) | 96.2 % (75 of 78) |
Sidechain | 78.7 % (351 of 446) | 76.8 % (202 of 263) | 81.4 % (149 of 183) | |
Aromatic | 25.0 % (11 of 44) | 50.0 % (11 of 22) | 0.0 % (0 of 22) | |
Methyl | 93.6 % (103 of 110) | 92.7 % (51 of 55) | 94.5 % (52 of 55) |
1. entity
SMSDTAERVK KIVVEHLGVD ADKVTEGASF IDDLGADSLD TVELVMAFEE EFGVEIPDDA AETILTVGDA VKFIDKASASolvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | acyl carrir protein | [U-98% 15N] | 1.2-1.4 mM | |
2 | H2O | natural abundance | 93 % | |
3 | D2O | natural abundance | 7 % |
Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | acyl carrir protein | [U-95% 13C; U-95% 15N] | 1.2 mM | |
5 | H2O | natural abundance | 93 % | |
6 | D2O | natural abundance | 7 % |
Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | acyl carrir protein | natural abundance | 1.5 mM | |
8 | H2O | natural abundance | 93 % | |
9 | D2O | natural abundance | 7 % |
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 - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | acyl carrir protein | [U-98% 15N] | 1.2-1.4 mM | |
2 | H2O | natural abundance | 93 % | |
3 | D2O | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | acyl carrir protein | [U-98% 15N] | 1.2-1.4 mM | |
2 | H2O | natural abundance | 93 % | |
3 | D2O | natural abundance | 7 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | acyl carrir protein | [U-98% 15N] | 1.2-1.4 mM | |
2 | H2O | natural abundance | 93 % | |
3 | D2O | natural abundance | 7 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | acyl carrir protein | [U-98% 15N] | 1.2-1.4 mM | |
2 | H2O | natural abundance | 93 % | |
3 | D2O | natural abundance | 7 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | acyl carrir protein | [U-98% 15N] | 1.2-1.4 mM | |
2 | H2O | natural abundance | 93 % | |
3 | D2O | natural abundance | 7 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | acyl carrir protein | [U-98% 15N] | 1.2-1.4 mM | |
2 | H2O | natural abundance | 93 % | |
3 | D2O | natural abundance | 7 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | acyl carrir protein | [U-98% 15N] | 1.2-1.4 mM | |
2 | H2O | natural abundance | 93 % | |
3 | D2O | natural abundance | 7 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | acyl carrir protein | [U-98% 15N] | 1.2-1.4 mM | |
2 | H2O | natural abundance | 93 % | |
3 | D2O | natural abundance | 7 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | acyl carrir protein | [U-98% 15N] | 1.2-1.4 mM | |
2 | H2O | natural abundance | 93 % | |
3 | D2O | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | acyl carrir protein | [U-98% 15N] | 1.2-1.4 mM | |
2 | H2O | natural abundance | 93 % | |
3 | D2O | natural abundance | 7 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_17203_2n57.nef |
Input source #2: Coordindates | 2n57.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-------- MSDTAERVKKIVVEHLGVDADKVTEGASFIDDLGADSLDTVELVMAFEEEFGVEIPDDAAETILTVGDAVKFIDKASA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MSDTAERVKKIVVEHLGVDADKVTEGASFIDDLGADSLDTVELVMAFEEEFGVEIPDDAAETILTVGDAVKFIDKASA
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 78 | 0 | 0 | 100.0 |
Content subtype: combined_17203_2n57.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70-------- MSDTAERVKKIVVEHLGVDADKVTEGASFIDDLGADSLDTVELVMAFEEEFGVEIPDDAAETILTVGDAVKFIDKASA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MSDTAERVKKIVVEHLGVDADKVTEGASFIDDLGADSLDTVELVMAFEEEFGVEIPDDAAETILTVGDAVKFIDKASA
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 338 | 299 | 88.5 |
1H chemical shifts | 421 | 344 | 81.7 |
15N chemical shifts | 78 | 74 | 94.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 156 | 151 | 96.8 |
1H chemical shifts | 160 | 150 | 93.8 |
15N chemical shifts | 77 | 74 | 96.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 182 | 148 | 81.3 |
1H chemical shifts | 261 | 194 | 74.3 |
15N chemical shifts | 1 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 57 | 53 | 93.0 |
1H chemical shifts | 57 | 52 | 91.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 22 | 0 | 0.0 |
1H chemical shifts | 22 | 11 | 50.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70-------- MSDTAERVKKIVVEHLGVDADKVTEGASFIDDLGADSLDTVELVMAFEEEFGVEIPDDAAETILTVGDAVKFIDKASA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MSDTAERVKKIVVEHLGVDADKVTEGASFIDDLGADSLDTVELVMAFEEEFGVEIPDDAAETILTVGDAVKFIDKASA
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70-------- MSDTAERVKKIVVEHLGVDADKVTEGASFIDDLGADSLDTVELVMAFEEEFGVEIPDDAAETILTVGDAVKFIDKASA ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .SDTAERVKKIVVEHLGVDADKVTEGASFIDDLGADSLDTVELVMAFEEEFGVEIPDDAAETILTVGDAVKFIDKASA
--------10--------20--------30--------40--------50--------60--------70-------- MSDTAERVKKIVVEHLGVDADKVTEGASFIDDLGADSLDTVELVMAFEEEFGVEIPDDAAETILTVGDAVKFIDKASA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MSDTAERVKKIVVEHLGVDADKVTEGASFIDDLGADSLDTVELVMAFEEEFGVEIPDDAAETILTVGDAVKFIDKASA