Murin CXCL13 solution structure
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 86.4 % (901 of 1043) | 90.3 % (494 of 547) | 80.2 % (324 of 404) | 90.2 % (83 of 92) |
Backbone | 85.1 % (439 of 516) | 98.3 % (171 of 174) | 72.3 % (188 of 260) | 97.6 % (80 of 82) |
Sidechain | 89.0 % (544 of 611) | 86.6 % (323 of 373) | 95.6 % (218 of 228) | 30.0 % (3 of 10) |
Aromatic | 100.0 % (40 of 40) | 100.0 % (20 of 20) | 100.0 % (18 of 18) | 100.0 % (2 of 2) |
Methyl | 94.9 % (112 of 118) | 93.2 % (55 of 59) | 96.6 % (57 of 59) |
1. entity 1
ILEAHYTNLK CRCSGVISTV VGLNIIDRIQ VTPPGNGCPK TEVVIWTKMK KVICVNPRAK WLQRLLRHVQ SKSLSSTPQA PVSKRRAASolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 850 uM U-[15N] CXCL13, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CXCL13 | [U-15N] | 850 uM |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 560 uM U-[15N,13C] CXCL13, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
2 | CXCL13 | [U-15N; U-13C] | 560 uM |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 250 uM U-[15N] CXCL13, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
3 | CXCL13 | [U-15N] | 250 uM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Bruker AvanceIII - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 560 uM U-[15N,13C] CXCL13, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
2 | CXCL13 | [U-15N; U-13C] | 560 uM |
Bruker AvanceIII - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 560 uM U-[15N,13C] CXCL13, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
2 | CXCL13 | [U-15N; U-13C] | 560 uM |
Bruker AvanceIII - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 560 uM U-[15N,13C] CXCL13, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
2 | CXCL13 | [U-15N; U-13C] | 560 uM |
Bruker AvanceIII - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 560 uM U-[15N,13C] CXCL13, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
2 | CXCL13 | [U-15N; U-13C] | 560 uM |
Bruker AvanceIII - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 560 uM U-[15N,13C] CXCL13, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
2 | CXCL13 | [U-15N; U-13C] | 560 uM |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 850 uM U-[15N] CXCL13, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CXCL13 | [U-15N] | 850 uM |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 850 uM U-[15N] CXCL13, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CXCL13 | [U-15N] | 850 uM |
Bruker AvanceIII - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 560 uM U-[15N,13C] CXCL13, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
2 | CXCL13 | [U-15N; U-13C] | 560 uM |
Bruker AvanceIII - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 560 uM U-[15N,13C] CXCL13, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
2 | CXCL13 | [U-15N; U-13C] | 560 uM |
Bruker AvanceIII - 850 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 250 uM U-[15N] CXCL13, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
3 | CXCL13 | [U-15N] | 250 uM |
Bruker AvanceIII - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 560 uM U-[15N,13C] CXCL13, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
2 | CXCL13 | [U-15N; U-13C] | 560 uM |
Bruker AvanceIII - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 850 uM U-[15N] CXCL13, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CXCL13 | [U-15N] | 850 uM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_34005_5l7m.nef |
Input source #2: Coordindates | 5l7m.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 | None |
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:11:CYS:SG | A:38:CYS:SG | oxidized, CA 54.826, CB 38.997 ppm | oxidized, CA 52.336, CB 41.831 ppm | 2.022 |
A:13:CYS:SG | A:54:CYS:SG | oxidized, CA 54.667, CB 42.865 ppm | oxidized, CA 57.12, CB 47.633 ppm | 2.024 |
Other 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-------- ILEAHYTNLKCRCSGVISTVVGLNIIDRIQVTPPGNGCPKTEVVIWTKMKKVICVNPRAKWLQRLLRHVQSKSLSSTPQAPVSKRRAA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ILEAHYTNLKCRCSGVISTVVGLNIIDRIQVTPPGNGCPKTEVVIWTKMKKVICVNPRAKWLQRLLRHVQSKSLSSTPQAPVSKRRAA
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 88 | 0 | 0 | 100.0 |
Content subtype: combined_34005_5l7m.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80-------- ILEAHYTNLKCRCSGVISTVVGLNIIDRIQVTPPGNGCPKTEVVIWTKMKKVICVNPRAKWLQRLLRHVQSKSLSSTPQAPVSKRRAA ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .LEAHYTNLKCRCSGVISTVVGLNIIDRIQVTPPGNGCPKTEVVIWTKMKKVICVNPRAKWLQRLLRHVQSKSLSSTPQAPVSKRRAA
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
47 | THR | HG1 | 5.836 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 547 | 489 | 89.4 |
13C chemical shifts | 404 | 313 | 77.5 |
15N chemical shifts | 99 | 81 | 81.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 174 | 170 | 97.7 |
13C chemical shifts | 176 | 95 | 54.0 |
15N chemical shifts | 82 | 79 | 96.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 373 | 319 | 85.5 |
13C chemical shifts | 228 | 218 | 95.6 |
15N chemical shifts | 17 | 2 | 11.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 60 | 56 | 93.3 |
13C chemical shifts | 60 | 58 | 96.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 20 | 20 | 100.0 |
13C chemical shifts | 18 | 18 | 100.0 |
15N chemical shifts | 2 | 2 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80-------- ILEAHYTNLKCRCSGVISTVVGLNIIDRIQVTPPGNGCPKTEVVIWTKMKKVICVNPRAKWLQRLLRHVQSKSLSSTPQAPVSKRRAA |||| |||||||| ||||||||||||||||||||| || |||||||||||||||||||||||||||||||| ||||||||||||||| ILEA.YTNLKCRC.GVISTVVGLNIIDRIQVTPPG.GC.KTEVVIWTKMKKVICVNPRAKWLQRLLRHVQS.SLSSTPQAPVSKRRA --------10--------20--------30--------40--------50--------60--------70--------80-------
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80-------- ILEAHYTNLKCRCSGVISTVVGLNIIDRIQVTPPGNGCPKTEVVIWTKMKKVICVNPRAKWLQRLLRHVQSKSLSSTPQAPVSKRRAA |||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||| .........KCRCSGVISTVVGLNIIDRIQVTP..NGCPKTEVVIWTKMKKVICVNPRAKWLQRLLRHVQ --------10--------20--------30--------40--------50--------60--------70