Solution Structure of 6aJL2 Amyloidogenic Light Chain Protein
NFMLTQPHSV SESPGKTVTI SCTRSSGSIA SNYVQWYQQR PGSSPTTVIY EDNQRPSGVP DRFSGSIDSS SNSASLTISG LKTEDEADYY CQSYDSSNHV VFGGGTKLTV L
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS22:SG | 1:CYS91:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 85.5 % (1031 of 1206) | 86.9 % (539 of 620) | 82.9 % (389 of 469) | 88.0 % (103 of 117) |
Backbone | 93.0 % (608 of 654) | 92.0 % (207 of 225) | 94.8 % (307 of 324) | 89.5 % (94 of 105) |
Sidechain | 77.7 % (508 of 654) | 82.8 % (327 of 395) | 70.0 % (173 of 247) | 66.7 % (8 of 12) |
Aromatic | 43.9 % (43 of 98) | 87.8 % (43 of 49) | 0.0 % (0 of 48) | 0.0 % (0 of 1) |
Methyl | 95.9 % (94 of 98) | 95.9 % (47 of 49) | 95.9 % (47 of 49) |
1. 6aJL2
NFMLTQPHSV SESPGKTVTI SCTRSSGSIA SNYVQWYQQR PGSSPTTVIY EDNQRPSGVP DRFSGSIDSS SNSASLTISG LKTEDEADYY CQSYDSSNHV VFGGGTKLTV LSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 7.4 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium phosphate | natural abundance | buffer | 50 mM |
2 | sodium chloride | natural abundance | salt | 75 mM |
3 | D2O | solvent | 5 % | |
4 | 6aJL2 | [U-100% 15N] | protein | 1 mM |
5 | H2O | solvent | 95 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 7.4 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | sodium phosphate | natural abundance | buffer | 50 mM |
7 | sodium chloride | natural abundance | salt | 75 mM |
8 | D2O | solvent | 5 % | |
9 | 6aJL2 | [U-100% 13C; U-100% 15N] | protein | 1 mM |
10 | H2O | solvent | 95 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 7.4 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium phosphate | natural abundance | buffer | 50 mM |
2 | sodium chloride | natural abundance | salt | 75 mM |
3 | D2O | solvent | 5 % | |
4 | 6aJL2 | [U-100% 15N] | protein | 1 mM |
5 | H2O | solvent | 95 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 7.4 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | sodium phosphate | natural abundance | buffer | 50 mM |
7 | sodium chloride | natural abundance | salt | 75 mM |
8 | D2O | solvent | 5 % | |
9 | 6aJL2 | [U-100% 13C; U-100% 15N] | protein | 1 mM |
10 | H2O | solvent | 95 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 7.4 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | sodium phosphate | natural abundance | buffer | 50 mM |
7 | sodium chloride | natural abundance | salt | 75 mM |
8 | D2O | solvent | 5 % | |
9 | 6aJL2 | [U-100% 13C; U-100% 15N] | protein | 1 mM |
10 | H2O | solvent | 95 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 7.4 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | sodium phosphate | natural abundance | buffer | 50 mM |
7 | sodium chloride | natural abundance | salt | 75 mM |
8 | D2O | solvent | 5 % | |
9 | 6aJL2 | [U-100% 13C; U-100% 15N] | protein | 1 mM |
10 | H2O | solvent | 95 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 7.4 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium phosphate | natural abundance | buffer | 50 mM |
2 | sodium chloride | natural abundance | salt | 75 mM |
3 | D2O | solvent | 5 % | |
4 | 6aJL2 | [U-100% 15N] | protein | 1 mM |
5 | H2O | solvent | 95 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 7.4 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium phosphate | natural abundance | buffer | 50 mM |
2 | sodium chloride | natural abundance | salt | 75 mM |
3 | D2O | solvent | 5 % | |
4 | 6aJL2 | [U-100% 15N] | protein | 1 mM |
5 | H2O | solvent | 95 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 7.4 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | sodium phosphate | natural abundance | buffer | 50 mM |
7 | sodium chloride | natural abundance | salt | 75 mM |
8 | D2O | solvent | 5 % | |
9 | 6aJL2 | [U-100% 13C; U-100% 15N] | protein | 1 mM |
10 | H2O | solvent | 95 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 7.4 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | sodium phosphate | natural abundance | buffer | 50 mM |
7 | sodium chloride | natural abundance | salt | 75 mM |
8 | D2O | solvent | 5 % | |
9 | 6aJL2 | [U-100% 13C; U-100% 15N] | protein | 1 mM |
10 | H2O | solvent | 95 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 7.4 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | sodium phosphate | natural abundance | buffer | 50 mM |
7 | sodium chloride | natural abundance | salt | 75 mM |
8 | D2O | solvent | 5 % | |
9 | 6aJL2 | [U-100% 13C; U-100% 15N] | protein | 1 mM |
10 | H2O | solvent | 95 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 7.4 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | sodium phosphate | natural abundance | buffer | 50 mM |
7 | sodium chloride | natural abundance | salt | 75 mM |
8 | D2O | solvent | 5 % | |
9 | 6aJL2 | [U-100% 13C; U-100% 15N] | protein | 1 mM |
10 | H2O | solvent | 95 % |
Varian Uniform NMR System - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 7.4 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | sodium phosphate | natural abundance | buffer | 50 mM |
7 | sodium chloride | natural abundance | salt | 75 mM |
8 | D2O | solvent | 5 % | |
9 | 6aJL2 | [U-100% 13C; U-100% 15N] | protein | 1 mM |
10 | H2O | solvent | 95 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19870_2mmx.nef |
Input source #2: Coordindates | 2mmx.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:22:CYS:SG | A:91:CYS:SG | oxidized, CA 55.383, CB 46.71 ppm | oxidized, CA 53.288, CB 44.837 ppm | 2.041 |
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--------90-------100 NFMLTQPHSVSESPGKTVTISCTRSSGSIASNYVQWYQQRPGSSPTTVIYEDNQRPSGVPDRFSGSIDSSSNSASLTISGLKTEDEADYYCQSYDSSNHV |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| NFMLTQPHSVSESPGKTVTISCTRSSGSIASNYVQWYQQRPGSSPTTVIYEDNQRPSGVPDRFSGSIDSSSNSASLTISGLKTEDEADYYCQSYDSSNHV -------110- VFGGGTKLTVL ||||||||||| VFGGGTKLTVL
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 111 | 0 | 0 | 100.0 |
Content subtype: combined_19870_2mmx.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 NFMLTQPHSVSESPGKTVTISCTRSSGSIASNYVQWYQQRPGSSPTTVIYEDNQRPSGVPDRFSGSIDSSSNSASLTISGLKTEDEADYYCQSYDSSNHV |||||| |||||||||||||||||||||||||||||||| ||| |||||||||||||||||||||||| ||||||||||||||||||||||||||||||| NFMLTQ.HSVSESPGKTVTISCTRSSGSIASNYVQWYQQ.PGS.PTTVIYEDNQRPSGVPDRFSGSID.SSNSASLTISGLKTEDEADYYCQSYDSSNHV -------110- VFGGGTKLTVL ||| ||||||| VFG.GTKLTVL
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
55 | ARG | HH12 | 6.68 |
55 | ARG | HH22 | 7.13 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 620 | 536 | 86.5 |
15N chemical shifts | 121 | 98 | 81.0 |
13C chemical shifts | 469 | 384 | 81.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 225 | 205 | 91.1 |
15N chemical shifts | 105 | 91 | 86.7 |
13C chemical shifts | 222 | 209 | 94.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 395 | 331 | 83.8 |
15N chemical shifts | 16 | 7 | 43.8 |
13C chemical shifts | 247 | 175 | 70.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 50 | 50 | 100.0 |
13C chemical shifts | 50 | 50 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 49 | 43 | 87.8 |
15N chemical shifts | 1 | 0 | 0.0 |
13C chemical shifts | 48 | 0 | 0.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 NFMLTQPHSVSESPGKTVTISCTRSSGSIASNYVQWYQQRPGSSPTTVIYEDNQRPSGVPDRFSGSIDSSSNSASLTISGLKTEDEADYYCQSYDSSNHV |||||| ||||||||||||||||||| |||||||||||| |||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||| NFMLTQ.HSVSESPGKTVTISCTRSS.SIASNYVQWYQQ.PGSSPTTVIYEDNQRPSGVPDRFSGSID.SSNSASLTISGLKTEDEADYYCQSYDSSNHV -------110- VFGGGTKLTVL ||| ||||||| VFG.GTKLTVL
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 NFMLTQPHSVSESPGKTVTISCTRSSGSIASNYVQWYQQRPGSSPTTVIYEDNQRPSGVPDRFSGSIDSSSNSASLTISGLKTEDEADYYCQSYDSSNHV ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| || NFMLTQPHSVSESPGKTVTISCTRSSGSIASNYVQWYQQRPGSSPTTVIYEDNQRPSGVPDRFSGSIDSSSNSASLTISGLKTEDEADYYCQSYDSS.HV -------110- VFGGGTKLTVL ||| ||||||| VFG.GTKLTVL