Solution Structure of Leptospiral LigA4 Big Domain
MPAALVSISV SPTNSTVAKG LQENFKATGI FTDNSNSDIT DQVTWDSSNT DILSISNASD SHGLASTLNQ GNVKVTASIG GIQGSTDFKV TQ
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 73.4 % (713 of 971) | 76.6 % (376 of 491) | 63.0 % (237 of 376) | 96.2 % (100 of 104) |
Backbone | 81.2 % (445 of 548) | 96.3 % (182 of 189) | 65.4 % (176 of 269) | 96.7 % (87 of 90) |
Sidechain | 69.3 % (352 of 508) | 64.2 % (194 of 302) | 75.5 % (145 of 192) | 92.9 % (13 of 14) |
Aromatic | 6.5 % (3 of 46) | 8.7 % (2 of 23) | 0.0 % (0 of 22) | 100.0 % (1 of 1) |
Methyl | 75.0 % (84 of 112) | 80.4 % (45 of 56) | 69.6 % (39 of 56) |
1. entity
MPAALVSISV SPTNSTVAKG LQENFKATGI FTDNSNSDIT DQVTWDSSNT DILSISNASD SHGLASTLNQ GNVKVTASIG GIQGSTDFKV TQSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-13C; U-15N] | 0.5 mM | |
2 | sodium chloride | natural abundance | 100 mM |
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 AMX - 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 | entity | [U-13C; U-15N] | 0.5 mM | |
2 | sodium chloride | natural abundance | 100 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25819_2n7s.nef |
Input source #2: Coordindates | 2n7s.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-- MPAALVSISVSPTNSTVAKGLQENFKATGIFTDNSNSDITDQVTWDSSNTDILSISNASDSHGLASTLNQGNVKVTASIGGIQGSTDFKVTQ |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MPAALVSISVSPTNSTVAKGLQENFKATGIFTDNSNSDITDQVTWDSSNTDILSISNASDSHGLASTLNQGNVKVTASIGGIQGSTDFKVTQ
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 92 | 0 | 0 | 100.0 |
Content subtype: combined_25819_2n7s.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-- MPAALVSISVSPTNSTVAKGLQENFKATGIFTDNSNSDITDQVTWDSSNTDILSISNASDSHGLASTLNQGNVKVTASIGGIQGSTDFKVTQ ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .PAALVSISVSPTNSTVAKGLQENFKATGIFTDNSNSDITDQVTWDSSNTDILSISNASDSHGLASTLNQGNVKVTASIGGIQGSTDFKVTQ
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 491 | 371 | 75.6 |
13C chemical shifts | 376 | 233 | 62.0 |
15N chemical shifts | 104 | 100 | 96.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 189 | 183 | 96.8 |
13C chemical shifts | 184 | 88 | 47.8 |
15N chemical shifts | 90 | 87 | 96.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 302 | 188 | 62.3 |
13C chemical shifts | 192 | 145 | 75.5 |
15N chemical shifts | 14 | 13 | 92.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 57 | 43 | 75.4 |
13C chemical shifts | 57 | 39 | 68.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 23 | 2 | 8.7 |
13C chemical shifts | 22 | 0 | 0.0 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-- MPAALVSISVSPTNSTVAKGLQENFKATGIFTDNSNSDITDQVTWDSSNTDILSISNASDSHGLASTLNQGNVKVTASIGGIQGSTDFKVTQ ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .PAALVSISVSPTNSTVAKGLQENFKATGIFTDNSNSDITDQVTWDSSNTDILSISNASDSHGLASTLNQGNVKVTASIGGIQGSTDFKVTQ
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-- MPAALVSISVSPTNSTVAKGLQENFKATGIFTDNSNSDITDQVTWDSSNTDILSISNASDSHGLASTLNQGNVKVTASIGGIQGSTDFKVTQ |||| |||||||||||||||||||||||||||||||||||||||||| |||||||||||| ||||||||||||||||||||||||| .PAAL.SISVSPTNSTVAKGLQENFKATGIFTDNSNSDITDQVTWDSS...ILSISNASDSHG....LNQGNVKVTASIGGIQGSTDFKVTQ