NMR structure for a 3-stranded parallel beta-sheet
Polymer type: polypeptide(L)
Total | 1H | |
---|---|---|
All | 90.3 % (131 of 145) | 90.3 % (131 of 145) |
Backbone | 100.0 % (41 of 41) | 100.0 % (41 of 41) |
Sidechain | 86.5 % (90 of 104) | 86.5 % (90 of 104) |
Aromatic | 71.4 % (10 of 14) | 71.4 % (10 of 14) |
Methyl | 90.9 % (10 of 11) | 90.9 % (10 of 11) |
1. entity 1
XERFYEKXXV QKFIRVXGVT IREKXSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 3.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | natural abundance | 2 mM | |
2 | acetic acid | natural abundance | 2.5 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 3.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | natural abundance | 2 mM | |
2 | acetic acid | natural abundance | 2.5 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 3.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | natural abundance | 2 mM | |
2 | acetic acid | natural abundance | 2.5 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 3.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | natural abundance | 2 mM | |
2 | acetic acid | natural abundance | 2.5 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25673_2n4n.nef |
Input source #2: Coordindates | 2n4n.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 | True (see coodinates for details) |
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)
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
1:1:ACE:C | 1:2:GLU:N | unknown | unknown | n/a |
1:16:VAL:N | 1:17:4FU:C15 | unknown | unknown | n/a |
1:17:4FU:C7 | 1:18:GLY:N | unknown | unknown | n/a |
1:24:LYS:C | 1:25:NH2:N | unknown | unknown | n/a |
1:16:VAL:C | 1:15:ARG:N | unknown | unknown | n/a |
1:15:ARG:C | 1:14:ILE:N | unknown | unknown | n/a |
1:14:ILE:C | 1:13:PHE:N | unknown | unknown | n/a |
1:13:PHE:C | 1:12:LYS:N | unknown | unknown | n/a |
1:12:LYS:C | 1:11:GLN:N | unknown | unknown | n/a |
1:11:GLN:C | 1:10:VAL:N | unknown | unknown | n/a |
1:7:LYS:C | 1:8:4G6:NAC | unknown | unknown | n/a |
1:9:DPR:N | 1:10:VAL:C | unknown | unknown | n/a |
1:8:4G6:NAD | 1:9:DPR:C | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
A | 0 | ACE | ACETYL GROUP | Assigned chemical shifts, Coordinates |
A | 7 | 4G6 | 2-methylpropane-1,2-diamine | Assigned chemical shifts, Coordinates |
A | 8 | DPR | D-PROLINE | Assigned chemical shifts, Coordinates |
A | 16 | 4FU | (1R,2S)-cyclohexane-1,2-dicarboxylic acid | Assigned chemical shifts, Coordinates |
A | 24 | NH2 | AMINO GROUP | Coordinates |
Sequence alignments
0--------10--------20---- XERFYEKXXVQKFIRVXGVTIREKX ||||||||||||||||||||||||| XERFYEKXXVQKFIRVXGVTIREKX --------10--------20-----
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 25 | 0 | 0 | 100.0 |
Content subtype: combined_25673_2n4n.nef
Assigned chemical shifts
Comp_index_ID | Comp_ID |
---|---|
7 | 4G6 |
8 | DPR |
16 | 4FU |
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
11 | LYS | HZ1 | 7.655 |
11 | LYS | HZ2 | 7.655 |
11 | LYS | HZ3 | 7.655 |
21 | ARG | HH11 | 7.048 |
21 | ARG | HH12 | 7.048 |
21 | ARG | HH21 | 7.048 |
21 | ARG | HH22 | 7.048 |
23 | LYS | HZ1 | 7.622 |
23 | LYS | HZ2 | 7.622 |
23 | LYS | HZ3 | 7.622 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 149 | 131 | 87.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 42 | 41 | 97.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 107 | 90 | 84.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 12 | 10 | 83.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 14 | 10 | 71.4 |
Covalent bonds
Distance restraints
0--------10--------20---- XERFYEKXXVQKFIRVXGVTIREKX |||||| ||||||| ||||||| .ERFYEK..VQKFIRV.GVTIREK 0--------10--------20---
Dihedral angle restraints
0--------10--------20---- XERFYEKXXVQKFIRVXGVTIREKX |||||| ||||||| ||||| .ERFYEK..VQKFIRV..VTIRE 0--------10--------20--