Solution structure of Q388A3 PDZ domain
PLTRPYLGFR VAVGRDSSGC TTLSIQEVTQ TYTGSNGGAD LMGPAFAAGL RVGDQLVRFA GYTVTELAAF NTVVARHVRP SASIPVVFSR DGVVMSATIV VGELE
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 74.3 % (837 of 1126) | 78.7 % (448 of 569) | 63.3 % (286 of 452) | 98.1 % (103 of 105) |
Backbone | 81.8 % (507 of 620) | 95.4 % (207 of 217) | 66.3 % (201 of 303) | 99.0 % (99 of 100) |
Sidechain | 70.3 % (421 of 599) | 68.5 % (241 of 352) | 72.7 % (176 of 242) | 80.0 % (4 of 5) |
Aromatic | 7.7 % (6 of 78) | 10.3 % (4 of 39) | 5.1 % (2 of 39) | |
Methyl | 87.7 % (128 of 146) | 90.4 % (66 of 73) | 84.9 % (62 of 73) |
1. entity
PLTRPYLGFR VAVGRDSSGC TTLSIQEVTQ TYTGSNGGAD LMGPAFAAGL RVGDQLVRFA GYTVTELAAF NTVVARHVRP SASIPVVFSR DGVVMSATIV VGELESolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium chloride | natural abundance | 100 mM | |
2 | H2O | natural abundance | 90 % | |
3 | 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 | direct | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | direct | 0.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | direct | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | direct | 0.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | direct | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | direct | 0.0 |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium chloride | natural abundance | 100 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25961_2nb4.nef |
Input source #2: Coordindates | 2nb4.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 PLTRPYLGFRVAVGRDSSGCTTLSIQEVTQTYTGSNGGADLMGPAFAAGLRVGDQLVRFAGYTVTELAAFNTVVARHVRPSASIPVVFSRDGVVMSATIV |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PLTRPYLGFRVAVGRDSSGCTTLSIQEVTQTYTGSNGGADLMGPAFAAGLRVGDQLVRFAGYTVTELAAFNTVVARHVRPSASIPVVFSRDGVVMSATIV ----- VGELE ||||| VGELE
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 105 | 0 | 0 | 100.0 |
Content subtype: combined_25961_2nb4.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 PLTRPYLGFRVAVGRDSSGCTTLSIQEVTQTYTGSNGGADLMGPAFAAGLRVGDQLVRFAGYTVTELAAFNTVVARHVRPSASIPVVFSRDGVVMSATIV |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PLTRPYLGFRVAVGRDSSGCTTLSIQEVTQTYTGSNGGADLMGPAFAAGLRVGDQLVRFAGYTVTELAAFNTVVARHVRPSASIPVVFSRDGVVMSATIV ----- VGELE ||||| VGELE
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 569 | 442 | 77.7 |
13C chemical shifts | 452 | 276 | 61.1 |
15N chemical shifts | 113 | 102 | 90.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 217 | 206 | 94.9 |
13C chemical shifts | 210 | 103 | 49.0 |
15N chemical shifts | 100 | 98 | 98.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 352 | 236 | 67.0 |
13C chemical shifts | 242 | 173 | 71.5 |
15N chemical shifts | 13 | 4 | 30.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 75 | 66 | 88.0 |
13C chemical shifts | 75 | 62 | 82.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 39 | 0 | 0.0 |
13C chemical shifts | 39 | 0 | 0.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 PLTRPYLGFRVAVGRDSSGCTTLSIQEVTQTYTGSNGGADLMGPAFAAGLRVGDQLVRFAGYTVTELAAFNTVVARHVRPSASIPVVFSRDGVVMSATIV |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PLTRPYLGFRVAVGRDSSGCTTLSIQEVTQTYTGSNGGADLMGPAFAAGLRVGDQLVRFAGYTVTELAAFNTVVARHVRPSASIPVVFSRDGVVMSATIV --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ----- VGELE |||| VGEL ----
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 PLTRPYLGFRVAVGRDSSGCTTLSIQEVTQTYTGSNGGADLMGPAFAAGLRVGDQLVRFAGYTVTELAAFNTVVARHVRPSASIPVVFSRDGVVMSATIV |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PLTRPYLGFRVAVGRDSSGCTTLSIQEVTQTYTGSNGGADLMGPAFAAGLRVGDQLVRFAGYTVTELAAFNTVVARHVRPSASIPVVFSRDGVVMSATIV --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ----- VGELE |||| VGEL ----