SOLUTION STRUCTURE OF HELATX1
Polymer type: polypeptide(L)
Total | 1H | |
---|---|---|
All | 80.0 % (128 of 160) | 80.0 % (128 of 160) |
Backbone | 92.3 % (48 of 52) | 92.3 % (48 of 52) |
Sidechain | 74.1 % (80 of 108) | 74.1 % (80 of 108) |
Aromatic | 0.0 % (0 of 4) | 0.0 % (0 of 4) |
Methyl | 100.0 % (1 of 1) | 100.0 % (1 of 1) |
1. entity
SCKKECSGSR RTKKCMQKCN REHGHSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 4.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | H2O | natural abundance | 90 % | |
2 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 4.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | H2O | natural abundance | 90 % | |
2 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 4.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | H2O | natural abundance | 90 % | |
2 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 4.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | H2O | natural abundance | 90 % | |
2 | D2O | [U-100% 2H] | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_26056_2ndd.nef |
Input source #2: Coordindates | 2ndd.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 | True (see coodinates for details) |
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:2:CYS:SG | A:19:CYS:SG | unknown | unknown | 2.02 |
A:6:CYS:SG | A:15:CYS:SG | unknown | unknown | 2.022 |
Other 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) |
---|---|---|---|---|
1:25:HIS:C | 1:26:NH2:N | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
A | 26 | NH2 | AMINO GROUP | Coordinates |
Sequence alignments
--------10--------20------ SCKKECSGSRRTKKCMQKCNREHGHX |||||||||||||||||||||||||| SCKKECSGSRRTKKCMQKCNREHGHX
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 26 | 0 | 0 | 100.0 |
Content subtype: combined_26056_2ndd.nef
# | Content subtype | Saveframe | Status | # of rows (sets) | Experiment type | Sequence coverage (%) |
---|---|---|---|---|---|---|
1 | Covalent bonds | assembly | OK | 3 | No information | |
1 | Assigned chemical shifts | assigned_chem_shift_list_1 | OK | 126 | 88.5 (chain: A, length: 26) | |
1 | Distance restraints | CNS/XPLOR_distance_constraints_3 | OK | 335 (1) | noe | 88.5 (chain: A, length: 26) |
1 | Dihedral angle restraints | CNS/XPLOR_dihedral_2 | OK | 8 (8) | . | 46.2 (chain: A, length: 26) |
Assigned chemical shifts
--------10--------20------ SCKKECSGSRRTKKCMQKCNREHGHX || ||||||||||||||||||||| .CK.ECSGSRRTKKCMQKCNREHGH --------10--------20-----
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 162 | 126 | 77.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 52 | 48 | 92.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 110 | 78 | 70.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 2 | 1 | 50.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 4 | 0 | 0.0 |
Covalent bonds
Distance restraints
--------10--------20------ SCKKECSGSRRTKKCMQKCNREHGHX || ||||||||||||||||||||| .CK.ECSGSRRTKKCMQKCNREHGH --------10--------20-----
Dihedral angle restraints