Solution Structure of an Active Site Mutant Pepitdyl Carrier Protein
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 82.2 % (859 of 1045) | 89.9 % (480 of 534) | 71.6 % (298 of 416) | 85.3 % (81 of 95) |
Backbone | 78.9 % (420 of 532) | 92.8 % (168 of 181) | 65.3 % (173 of 265) | 91.9 % (79 of 86) |
Sidechain | 87.0 % (520 of 598) | 88.4 % (312 of 353) | 87.3 % (206 of 236) | 22.2 % (2 of 9) |
Aromatic | 63.3 % (62 of 98) | 75.5 % (37 of 49) | 50.0 % (24 of 48) | 100.0 % (1 of 1) |
Methyl | 98.4 % (124 of 126) | 100.0 % (63 of 63) | 96.8 % (61 of 63) |
1. PCP
PVTEAQYVAP TNAVESKLAE IWERVLGVSG IGILDNFFQI GGHALKAMAV AAQVHREYQV ELPLKVLFAQ PTIKALAQYV ATRSHHHHHHSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PCP | [U-100% 13C; U-100% 15N] | 0.7 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | DSS | natural abundance | 0.15 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
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 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PCP | [U-100% 13C; U-100% 15N] | 0.7 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | DSS | natural abundance | 0.15 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PCP | [U-100% 13C; U-100% 15N] | 0.7 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | DSS | natural abundance | 0.15 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PCP | [U-100% 13C; U-100% 15N] | 0.7 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | DSS | natural abundance | 0.15 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PCP | [U-100% 13C; U-100% 15N] | 0.7 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | DSS | natural abundance | 0.15 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PCP | [U-100% 13C; U-100% 15N] | 0.7 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | DSS | natural abundance | 0.15 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PCP | [U-100% 13C; U-100% 15N] | 0.7 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | DSS | natural abundance | 0.15 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PCP | [U-100% 13C; U-100% 15N] | 0.7 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | DSS | natural abundance | 0.15 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PCP | [U-100% 13C; U-100% 15N] | 0.7 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | DSS | natural abundance | 0.15 mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19479_2md9.nef |
Input source #2: Coordindates | 2md9.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- PVTEAQYVAPTNAVESKLAEIWERVLGVSGIGILDNFFQIGGHALKAMAVAAQVHREYQVELPLKVLFAQPTIKALAQYVATRSHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PVTEAQYVAPTNAVESKLAEIWERVLGVSGIGILDNFFQIGGHALKAMAVAAQVHREYQVELPLKVLFAQPTIKALAQYVATRSHHHHHH --------10--------20--------30--------40--------50--------60--------70--------80--------90
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 90 | 0 | 0 | 100.0 |
Content subtype: combined_19479_2md9.nef
Assigned chemical shifts
-------10--------20--------30--------40--------50--------60--------70--------80--------90- PVTEAQYVAPTNAVESKLAEIWERVLGVSGIGILDNFFQIGGHALKAMAVAAQVHREYQVELPLKVLFAQPTIKALAQYVATRSHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PVTEAQYVAPTNAVESKLAEIWERVLGVSGIGILDNFFQIGGHALKAMAVAAQVHREYQVELPLKVLFAQPTIKALAQYVATRSHH -------10--------20--------30--------40--------50--------60--------70--------80-------
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
73 | THR | HG1 | 5.559 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 534 | 481 | 90.1 |
13C chemical shifts | 416 | 292 | 70.2 |
15N chemical shifts | 98 | 79 | 80.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 181 | 169 | 93.4 |
13C chemical shifts | 180 | 86 | 47.8 |
15N chemical shifts | 86 | 78 | 90.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 353 | 312 | 88.4 |
13C chemical shifts | 236 | 206 | 87.3 |
15N chemical shifts | 12 | 1 | 8.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 64 | 64 | 100.0 |
13C chemical shifts | 64 | 62 | 96.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 49 | 37 | 75.5 |
13C chemical shifts | 48 | 24 | 50.0 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
-------10--------20--------30--------40--------50--------60--------70--------80--------90- PVTEAQYVAPTNAVESKLAEIWERVLGVSGIGILDNFFQIGGHALKAMAVAAQVHREYQVELPLKVLFAQPTIKALAQYVATRSHHHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .VTEAQYVAPTNAVESKLAEIWERVLGVSGIGILDNFFQIGGHALKAMAVAAQVHREYQVELPLKVLFAQPTIKALAQYVATRSHH -------10--------20--------30--------40--------50--------60--------70--------80-------
Dihedral angle restraints
-------10--------20--------30--------40--------50--------60--------70--------80--------90- PVTEAQYVAPTNAVESKLAEIWERVLGVSGIGILDNFFQIGGHALKAMAVAAQVHREYQVELPLKVLFAQPTIKALAQYVATRSHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ....AQYVAPTNAVESKLAEIWERVLGVSGIGILDNFFQIGGHALKAMAVAAQVHREYQVELPLKVLFAQPTIKALAQYVATRSHH -------10--------20--------30--------40--------50--------60--------70--------80-------