Solution NMR structure of protein encoded by gene BPP1335 from Bordetella parapertussis: Northeast Structural Genomics Target BpR195
MTSPSSAFPD GHGARLDAQS IRFERLLPGP IERVWAWLAD ADKRARWLAG GELPRQPGQT FELHFNHAAL TAETAPARYA QYDRPIVARH TLLRCEPPRV LALTWGGGAG EAPSEVLFEL SEAGEQVRLV LTHTRLADRA AMLDVAGGWH AHLAVLAGKL AGQAPPPFWT TLAQAEQDYE QRLLEHHHHH H
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 89.2 % (1933 of 2167) | 90.3 % (1009 of 1118) | 87.0 % (745 of 856) | 92.7 % (179 of 193) |
Backbone | 90.3 % (1009 of 1118) | 92.2 % (353 of 383) | 88.0 % (491 of 558) | 93.2 % (165 of 177) |
Sidechain | 88.7 % (1086 of 1225) | 89.3 % (656 of 735) | 87.8 % (416 of 474) | 87.5 % (14 of 16) |
Aromatic | 77.9 % (162 of 208) | 86.5 % (90 of 104) | 67.3 % (66 of 98) | 100.0 % (6 of 6) |
Methyl | 95.5 % (210 of 220) | 95.5 % (105 of 110) | 95.5 % (105 of 110) |
1. BpR195
MTSPSSAFPD GHGARLDAQS IRFERLLPGP IERVWAWLAD ADKRARWLAG GELPRQPGQT FELHFNHAAL TAETAPARYA QYDRPIVARH TLLRCEPPRV LALTWGGGAG EAPSEVLFEL SEAGEQVRLV LTHTRLADRA AMLDVAGGWH AHLAVLAGKL AGQAPPPFWT TLAQAEQDYE QRLLEHHHHH HSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.069 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | [U-100% 2H] | 5 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | entity | [U-100% 15N; U-5% 13C] | 1.1 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | [U-100% 2H] | 5 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.069 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | [U-100% 2H] | 5 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.069 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | [U-100% 2H] | 5 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.069 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | [U-100% 2H] | 5 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.069 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | [U-100% 2H] | 5 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.069 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | [U-100% 2H] | 5 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.069 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | [U-100% 2H] | 5 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.069 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | [U-100% 2H] | 5 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.069 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | [U-100% 2H] | 5 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.069 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | [U-100% 2H] | 5 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | entity | [U-100% 15N; U-5% 13C] | 1.1 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | [U-100% 2H] | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_15835_2k5g.nef |
Input source #2: Coordindates | 2k5g.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-------100 MTSPSSAFPDGHGARLDAQSIRFERLLPGPIERVWAWLADADKRARWLAGGELPRQPGQTFELHFNHAALTAETAPARYAQYDRPIVARHTLLRCEPPRV |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MTSPSSAFPDGHGARLDAQSIRFERLLPGPIERVWAWLADADKRARWLAGGELPRQPGQTFELHFNHAALTAETAPARYAQYDRPIVARHTLLRCEPPRV -------110-------120-------130-------140-------150-------160-------170-------180-------190- LALTWGGGAGEAPSEVLFELSEAGEQVRLVLTHTRLADRAAMLDVAGGWHAHLAVLAGKLAGQAPPPFWTTLAQAEQDYEQRLLEHHHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| LALTWGGGAGEAPSEVLFELSEAGEQVRLVLTHTRLADRAAMLDVAGGWHAHLAVLAGKLAGQAPPPFWTTLAQAEQDYEQRLLEHHHHHH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 191 | 0 | 0 | 100.0 |
Content subtype: combined_15835_2k5g.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MTSPSSAFPDGHGARLDAQSIRFERLLPGPIERVWAWLADADKRARWLAGGELPRQPGQTFELHFNHAALTAETAPARYAQYDRPIVARHTLLRCEPPRV ||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ....SSAFPDG......AQSIRFERLLPGPIERVWAWLADADKRARWLAGGELPRQPGQTFELHFNHAALTAETAPARYAQYDRPIVARHTLLRCEPPRV --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-------160-------170-------180-------190- LALTWGGGAGEAPSEVLFELSEAGEQVRLVLTHTRLADRAAMLDVAGGWHAHLAVLAGKLAGQAPPPFWTTLAQAEQDYEQRLLEHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| LALTWGGGAGEAPSEVLFELSEAGEQVRLVLTHTRLADRAAMLDVAGGWHAHLAVLAGKLAGQAPPPFWTTLAQAEQDYEQRLLEH -------110-------120-------130-------140-------150-------160-------170-------180------
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 856 | 738 | 86.2 |
1H chemical shifts | 1118 | 1010 | 90.3 |
15N chemical shifts | 209 | 175 | 83.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 382 | 322 | 84.3 |
1H chemical shifts | 383 | 350 | 91.4 |
15N chemical shifts | 177 | 161 | 91.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 474 | 416 | 87.8 |
1H chemical shifts | 735 | 660 | 89.8 |
15N chemical shifts | 32 | 14 | 43.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 112 | 107 | 95.5 |
1H chemical shifts | 112 | 107 | 95.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 98 | 66 | 67.3 |
1H chemical shifts | 104 | 90 | 86.5 |
15N chemical shifts | 6 | 6 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MTSPSSAFPDGHGARLDAQSIRFERLLPGPIERVWAWLADADKRARWLAGGELPRQPGQTFELHFNHAALTAETAPARYAQYDRPIVARHTLLRCEPPRV |||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .....SAFPDG......AQSIRFERLLPGPIERVWAWLADADKRARWLAGGELPRQPGQTFELHFNHAALTAETAPARYAQYDRPIVARHTLLRCEPPRV --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-------160-------170-------180-------190- LALTWGGGAGEAPSEVLFELSEAGEQVRLVLTHTRLADRAAMLDVAGGWHAHLAVLAGKLAGQAPPPFWTTLAQAEQDYEQRLLEHHHHHH ||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| LALTWGGGA.EAPSEVLFELSEAGEQVRLVLTHTRLADRAAMLDVAGGWHAHLAVLAGKLAGQAPPPFWTTLAQAEQDYEQRL -------110-------120-------130-------140-------150-------160-------170-------180---
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MTSPSSAFPDGHGARLDAQSIRFERLLPGPIERVWAWLADADKRARWLAGGELPRQPGQTFELHFNHAALTAETAPARYAQYDRPIVARHTLLRCEPPRV |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..................QSIRFERLLPGPIERVWAWLADADKRARWLAGGELPRQPGQTFELHFNHAALTAETAPARYAQYDRPIVARHTLLRCEPPRV --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-------160-------170-------180-------190- LALTWGGGAGEAPSEVLFELSEAGEQVRLVLTHTRLADRAAMLDVAGGWHAHLAVLAGKLAGQAPPPFWTTLAQAEQDYEQRLLEHHHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| LALTWGGGAGEAPSEVLFELSEAGEQVRLVLTHTRLADRAAMLDVAGGWHAHLAVLAGKLAGQAPPPFWTTLAQAEQDYEQ -------110-------120-------130-------140-------150-------160-------170-------180-