Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_18952_2m3b.nef |
Input source #2: Coordindates | 2m3b.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:36:CYS:SG | E:41:CYS:SG | unknown | unknown | 2.648 |
A:41:CYS:SG | B:36:CYS:SG | unknown | unknown | 2.697 |
B:41:CYS:SG | C:36:CYS:SG | unknown | unknown | 2.661 |
C:41:CYS:SG | D:36:CYS:SG | unknown | unknown | 2.65 |
D:41:CYS:SG | E:36:CYS:SG | unknown | unknown | 2.652 |
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) |
---|
1:15:ALA:C | 1:16:SEP:N | unknown | unknown | n/a |
1:16:SEP:C | 1:17:THR:N | unknown | unknown | n/a |
2:15:ALA:C | 2:16:SEP:N | unknown | unknown | n/a |
2:16:SEP:C | 2:17:THR:N | unknown | unknown | n/a |
3:15:ALA:C | 3:16:SEP:N | unknown | unknown | n/a |
3:16:SEP:C | 3:17:THR:N | unknown | unknown | n/a |
4:15:ALA:C | 4:16:SEP:N | unknown | unknown | n/a |
4:16:SEP:C | 4:17:THR:N | unknown | unknown | n/a |
5:15:ALA:C | 5:16:SEP:N | unknown | unknown | n/a |
5:16:SEP:C | 5:17:THR:N | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|
A | 16 | SEP | PHOSPHOSERINE | Coordinates |
B | 16 | SEP | PHOSPHOSERINE | Assigned chemical shifts, Coordinates |
C | 16 | SEP | PHOSPHOSERINE | Coordinates |
D | 16 | SEP | PHOSPHOSERINE | Coordinates |
E | 16 | SEP | PHOSPHOSERINE | Coordinates |
Sequence alignments
- Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A
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MEKVQYLTRSAIRRAXTIEMPQQARQNLQNLFINFCLILICLLLICIIVMLL
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MEKVQYLTRSAIRRAXTIEMPQQARQNLQNLFINFCLILICLLLICIIVMLL
Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B--------10--------20--------30--------40--------50--
MEKVQYLTRSAIRRAXTIEMPQQARQNLQNLFINFCLILICLLLICIIVMLL
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MEKVQYLTRSAIRRAXTIEMPQQARQNLQNLFINFCLILICLLLICIIVMLL
Entity_assembly_ID (NMR): C vs Auth_asym_ID (model): C--------10--------20--------30--------40--------50--
MEKVQYLTRSAIRRAXTIEMPQQARQNLQNLFINFCLILICLLLICIIVMLL
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MEKVQYLTRSAIRRAXTIEMPQQARQNLQNLFINFCLILICLLLICIIVMLL
Entity_assembly_ID (NMR): D vs Auth_asym_ID (model): D--------10--------20--------30--------40--------50--
MEKVQYLTRSAIRRAXTIEMPQQARQNLQNLFINFCLILICLLLICIIVMLL
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MEKVQYLTRSAIRRAXTIEMPQQARQNLQNLFINFCLILICLLLICIIVMLL
Entity_assembly_ID (NMR): E vs Auth_asym_ID (model): E--------10--------20--------30--------40--------50--
MEKVQYLTRSAIRRAXTIEMPQQARQNLQNLFINFCLILICLLLICIIVMLL
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MEKVQYLTRSAIRRAXTIEMPQQARQNLQNLFINFCLILICLLLICIIVMLL
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|
A | A | 52 | 0 | 0 | 100.0 |
B | B | 52 | 0 | 0 | 100.0 |
C | C | 52 | 0 | 0 | 100.0 |
D | D | 52 | 0 | 0 | 100.0 |
E | E | 52 | 0 | 0 | 100.0 |
Content subtype: combined_18952_2m3b.nef
# | Content subtype | Saveframe | Status | # of rows (sets) | Experiment type | Sequence coverage (%) |
---|
1 | Covalent bonds | assembly | OK | 15 | | No information |
1 | Assigned chemical shifts | assigned_chem_shift_list_1 | OK | 98 | | 94.2 (chain: B, length: 52) |
1 | Distance restraints | CNS/XPLOR_distance_constraints_3 | OK | 2510 (1) | noe | 94.2 (chain: A, length: 52), 94.2 (chain: B, length: 52), 94.2 (chain: C, length: 52), 94.2 (chain: D, length: 52), 94.2 (chain: E, length: 52) |
2 | Distance restraints | CNS/XPLOR_distance_constraints_6 | Warning | 158 (1) | undefined | 9.6 (chain: A, length: 52), 9.6 (chain: B, length: 52), 9.6 (chain: C, length: 52), 9.6 (chain: D, length: 52), 9.6 (chain: E, length: 52) |
1 | Dihedral angle restraints | CNS/XPLOR_dihedral_4 | OK | 410 (410) | . | 94.2 (chain: A, length: 52), 94.2 (chain: B, length: 52), 94.2 (chain: C, length: 52), 94.2 (chain: D, length: 52), 94.2 (chain: E, length: 52) |
1 | RDC restraints | CNS/XPLOR_dipolar_coupling_8 | Warning | 70 (70) | . | 26.9 (chain: A, length: 52), 26.9 (chain: B, length: 52), 26.9 (chain: C, length: 52), 26.9 (chain: D, length: 52), 26.9 (chain: E, length: 52) |
Assigned chemical shifts
- Saveframe: assigned_chem_shift_list_1
- Total number of assignments
- 1H chemical shifts: 49
- 15N chemical shifts: 49
- Completeness of assignments
- Entity_assemble_ID: B
- All atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
1H chemical shifts | 343 | 49 | 14.3 |
15N chemical shifts | 63 | 49 | 77.8 |
- Backbone atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
1H chemical shifts | 103 | 49 | 47.6 |
15N chemical shifts | 51 | 49 | 96.1 |
- Side chain atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
1H chemical shifts | 240 | 0 | 0.0 |
15N chemical shifts | 12 | 0 | 0.0 |
- Methyl group atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
1H chemical shifts | 48 | 0 | 0.0 |
- Aromatic group atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
1H chemical shifts | 14 | 0 | 0.0 |
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S2 and NMR RMSD)
Covalent bonds
- Saveframe: assembly
Distance restraints
- Saveframe: CNS/XPLOR_distance_constraints_3
--------10--------20--------30--------40--------50--
MEKVQYLTRSAIRRAXTIEMPQQARQNLQNLFINFCLILICLLLICIIVMLL
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.EKVQYLTRSAIRRA.TIEM.QQARQNLQNLFINFCLILICLLLICIIVMLL
- Entity_assembly_ID: C, Chain length: 52, Sequence coverage: 94.2%
--------10--------20--------30--------40--------50--
MEKVQYLTRSAIRRAXTIEMPQQARQNLQNLFINFCLILICLLLICIIVMLL
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.EKVQYLTRSAIRRA.TIEM.QQARQNLQNLFINFCLILICLLLICIIVMLL
- Entity_assembly_ID: D, Chain length: 52, Sequence coverage: 94.2%
--------10--------20--------30--------40--------50--
MEKVQYLTRSAIRRAXTIEMPQQARQNLQNLFINFCLILICLLLICIIVMLL
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.EKVQYLTRSAIRRA.TIEM.QQARQNLQNLFINFCLILICLLLICIIVMLL
- Entity_assembly_ID: E, Chain length: 52, Sequence coverage: 94.2%
--------10--------20--------30--------40--------50--
MEKVQYLTRSAIRRAXTIEMPQQARQNLQNLFINFCLILICLLLICIIVMLL
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.EKVQYLTRSAIRRA.TIEM.QQARQNLQNLFINFCLILICLLLICIIVMLL
- Total number of restraints: 2500
- Intra-residue restraints, i = j : 1135
- Sequential restraints, | i - j | = 1 : 830
- Backbone-backbone: 380
- Backbone-side chain: 450
- Medium range restraints, 1 < | i - j | < 5 : 535
- Backbone-backbone: 440
- Backbone-side chain: 95
- Weight of restraints: 1.0 (2500)
- Intra-residue restraints, i = j : 1.0 (1135)
- Sequential restraints, | i - j | = 1 : 1.0 (830)
- Backbone-backbone: 1.0 (380)
- Backbone-side chain: 1.0 (450)
- Medium range restraints, 1 < | i - j | < 5 : 1.0 (535)
- Backbone-backbone: 1.0 (440)
- Backbone-side chain: 1.0 (95)
- Potential type of restraints: square-well-parabolic (2500)
- Intra-residue restraints, i = j : square-well-parabolic (1135)
- Sequential restraints, | i - j | = 1 : square-well-parabolic (830)
- Backbone-backbone: square-well-parabolic (380)
- Backbone-side chain: square-well-parabolic (450)
- Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (535)
- Backbone-backbone: square-well-parabolic (440)
- Backbone-side chain: square-well-parabolic (95)
- Range of distance target values: 2.3, 3.4 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
- Chain_ID: A
- Chain_ID: B
- Chain_ID: C
- Chain_ID: D
- Chain_ID: E
- Distance restraints on contact map
- Chain_ID_1: A - Chain_ID_2: A
- Chain_ID_1: B - Chain_ID_2: B
- Chain_ID_1: C - Chain_ID_2: C
- Chain_ID_1: D - Chain_ID_2: D
- Chain_ID_1: E - Chain_ID_2: E
- Saveframe: CNS/XPLOR_distance_constraints_6
- Status: Warning
- Experiment type: undefined
- Sequence coverage of experimental data
- Entity_assembly_ID: A, Chain length: 52, Sequence coverage: 9.6%
- Entity_assembly_ID: B, Chain length: 52, Sequence coverage: 9.6%
- Entity_assembly_ID: C, Chain length: 52, Sequence coverage: 9.6%
- Entity_assembly_ID: D, Chain length: 52, Sequence coverage: 9.6%
- Entity_assembly_ID: E, Chain length: 52, Sequence coverage: 9.6%
- Total number of restraints: 158
- Symmetric restraints: 158
- Weight of restraints: 1.0 (158)
- Symmetric restraints: 1.0 (158)
- Potential type of restraints: square-well-parabolic (158)
- Symmetric restraints: square-well-parabolic (158)
- Range of distance target values: 4.15, 4.15 (Å)
- Distance restraints per residue
- Chain_ID: A
- Chain_ID: B
- Chain_ID: C
- Chain_ID: D
- Chain_ID: E
- Distance restraints on contact map
Dihedral angle restraints
- Saveframe: CNS/XPLOR_dihedral_4
--------10--------20--------30--------40--------50--
MEKVQYLTRSAIRRAXTIEMPQQARQNLQNLFINFCLILICLLLICIIVMLL
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MEKVQYLTRSAIRRA.TIEMPQQAR..LQNLFINFCLILICLLLICIIVMLL
- Entity_assembly_ID: C, Chain length: 52, Sequence coverage: 94.2%
--------10--------20--------30--------40--------50--
MEKVQYLTRSAIRRAXTIEMPQQARQNLQNLFINFCLILICLLLICIIVMLL
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MEKVQYLTRSAIRRA.TIEMPQQAR..LQNLFINFCLILICLLLICIIVMLL
- Entity_assembly_ID: D, Chain length: 52, Sequence coverage: 94.2%
--------10--------20--------30--------40--------50--
MEKVQYLTRSAIRRAXTIEMPQQARQNLQNLFINFCLILICLLLICIIVMLL
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MEKVQYLTRSAIRRA.TIEMPQQAR..LQNLFINFCLILICLLLICIIVMLL
- Entity_assembly_ID: E, Chain length: 52, Sequence coverage: 94.2%
--------10--------20--------30--------40--------50--
MEKVQYLTRSAIRRAXTIEMPQQARQNLQNLFINFCLILICLLLICIIVMLL
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MEKVQYLTRSAIRRA.TIEMPQQAR..LQNLFINFCLILICLLLICIIVMLL
- Total number of restraints: 410
- Phi angle constraints: 205
- Psi angle constraints: 205
- Total number of restraints per polymer type: 410
- Weight of restraints: 1.0 (410)
- Phi angle constraints: 1.0 (205)
- Psi angle constraints: 1.0 (205)
- Potential type of restraints: square-well-parabolic (410)
- Phi angle constraints: square-well-parabolic (205)
- Psi angle constraints: square-well-parabolic (205)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
- Chain_ID: A
- Chain_ID: B
- Chain_ID: C
- Chain_ID: D
- Chain_ID: E
RDC restraints
- Saveframe: CNS/XPLOR_dipolar_coupling_8
- Status: Warning
- Experiment type: .
- Sequence coverage of experimental data
- Entity_assembly_ID: A, Chain length: 52, Sequence coverage: 26.9%
- Entity_assembly_ID: B, Chain length: 52, Sequence coverage: 26.9%
- Entity_assembly_ID: C, Chain length: 52, Sequence coverage: 26.9%
- Entity_assembly_ID: D, Chain length: 52, Sequence coverage: 26.9%
- Entity_assembly_ID: E, Chain length: 52, Sequence coverage: 26.9%
- Total number of restraints: 70
- Potential type of restraints: square-well-parabolic (70)
- H-N bond vectors: square-well-parabolic (70)
- Range of observed RDC values: -5.5, 8.3 (Hz)
- Histogram of observed RDC values
- RDC restraints per residue