De novo designed Rossmann fold protein ROS2_835
MGSSHHHHHH SSGLVPRGSH MRLVVLIVSN DKKLIEEARK MAEKANLELI TVPGSPEEAI RLAQEIAEKA PGPVKVLVLI TGSADPDEKT KAKKAAEEAR KWNVRVRTVT SPDEAKRWIK EFSEE
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 67.6 % (983 of 1455) | 68.9 % (523 of 759) | 62.4 % (352 of 564) | 81.8 % (108 of 132) |
Backbone | 71.3 % (525 of 736) | 81.5 % (203 of 249) | 59.6 % (220 of 369) | 86.4 % (102 of 118) |
Sidechain | 66.9 % (561 of 838) | 62.7 % (320 of 510) | 74.8 % (235 of 314) | 42.9 % (6 of 14) |
Aromatic | 6.5 % (4 of 62) | 6.5 % (2 of 31) | 0.0 % (0 of 29) | 100.0 % (2 of 2) |
Methyl | 94.4 % (136 of 144) | 93.1 % (67 of 72) | 95.8 % (69 of 72) |
1. entity 1
MGSSHHHHHH SSGLVPRGSH MRLVVLIVSN DKKLIEEARK MAEKANLELI TVPGSPEEAI RLAQEIAEKA PGPVKVLVLI TGSADPDEKT KAKKAAEEAR KWNVRVRTVT SPDEAKRWIK EFSEESolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0, Details 0.74 mM [U-99% 13C; U-99% 15N] de novo protein RO2_1, 21.1 mM potassium phosphate monobasic, 28.9 mM sodium phosphate dibasic, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | de novo protein RO2_1 | [U-99% 13C; U-99% 15N] | 0.74 mM | |
2 | potassium phosphate monobasic | natural abundance | 21.1 mM | |
3 | sodium phosphate dibasic | natural abundance | 28.9 mM |
Bruker AVANCE - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0, Details 0.74 mM [U-99% 13C; U-99% 15N] de novo protein RO2_1, 21.1 mM potassium phosphate monobasic, 28.9 mM sodium phosphate dibasic, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | de novo protein RO2_1 | [U-99% 13C; U-99% 15N] | 0.74 mM | |
2 | potassium phosphate monobasic | natural abundance | 21.1 mM | |
3 | sodium phosphate dibasic | natural abundance | 28.9 mM |
Bruker AVANCE - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0, Details 0.74 mM [U-99% 13C; U-99% 15N] de novo protein RO2_1, 21.1 mM potassium phosphate monobasic, 28.9 mM sodium phosphate dibasic, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | de novo protein RO2_1 | [U-99% 13C; U-99% 15N] | 0.74 mM | |
2 | potassium phosphate monobasic | natural abundance | 21.1 mM | |
3 | sodium phosphate dibasic | natural abundance | 28.9 mM |
Bruker DRX - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0, Details 0.74 mM [U-99% 13C; U-99% 15N] de novo protein RO2_1, 21.1 mM potassium phosphate monobasic, 28.9 mM sodium phosphate dibasic, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | de novo protein RO2_1 | [U-99% 13C; U-99% 15N] | 0.74 mM | |
2 | potassium phosphate monobasic | natural abundance | 21.1 mM | |
3 | sodium phosphate dibasic | natural abundance | 28.9 mM |
Bruker DRX - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0, Details 0.74 mM [U-99% 13C; U-99% 15N] de novo protein RO2_1, 21.1 mM potassium phosphate monobasic, 28.9 mM sodium phosphate dibasic, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | de novo protein RO2_1 | [U-99% 13C; U-99% 15N] | 0.74 mM | |
2 | potassium phosphate monobasic | natural abundance | 21.1 mM | |
3 | sodium phosphate dibasic | natural abundance | 28.9 mM |
Bruker AVANCE - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0, Details 0.74 mM [U-99% 13C; U-99% 15N] de novo protein RO2_1, 21.1 mM potassium phosphate monobasic, 28.9 mM sodium phosphate dibasic, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | de novo protein RO2_1 | [U-99% 13C; U-99% 15N] | 0.74 mM | |
2 | potassium phosphate monobasic | natural abundance | 21.1 mM | |
3 | sodium phosphate dibasic | natural abundance | 28.9 mM |
Bruker AVANCE - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0, Details 0.74 mM [U-99% 13C; U-99% 15N] de novo protein RO2_1, 21.1 mM potassium phosphate monobasic, 28.9 mM sodium phosphate dibasic, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | de novo protein RO2_1 | [U-99% 13C; U-99% 15N] | 0.74 mM | |
2 | potassium phosphate monobasic | natural abundance | 21.1 mM | |
3 | sodium phosphate dibasic | natural abundance | 28.9 mM |
Bruker AVANCE - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0, Details 0.74 mM [U-99% 13C; U-99% 15N] de novo protein RO2_1, 21.1 mM potassium phosphate monobasic, 28.9 mM sodium phosphate dibasic, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | de novo protein RO2_1 | [U-99% 13C; U-99% 15N] | 0.74 mM | |
2 | potassium phosphate monobasic | natural abundance | 21.1 mM | |
3 | sodium phosphate dibasic | natural abundance | 28.9 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_30707_6vga.nef |
Input source #2: Coordindates | 6vga.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 MGSSHHHHHHSSGLVPRGSHMRLVVLIVSNDKKLIEEARKMAEKANLELITVPGSPEEAIRLAQEIAEKAPGPVKVLVLITGSADPDEKTKAKKAAEEAR |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGSSHHHHHHSSGLVPRGSHMRLVVLIVSNDKKLIEEARKMAEKANLELITVPGSPEEAIRLAQEIAEKAPGPVKVLVLITGSADPDEKTKAKKAAEEAR -------110-------120----- KWNVRVRTVTSPDEAKRWIKEFSEE ||||||||||||||||||||||||| KWNVRVRTVTSPDEAKRWIKEFSEE
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 125 | 0 | 0 | 100.0 |
Content subtype: combined_30707_6vga.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGSSHHHHHHSSGLVPRGSHMRLVVLIVSNDKKLIEEARKMAEKANLELITVPGSPEEAIRLAQEIAEKAPGPVKVLVLITGSADPDEKTKAKKAAEEAR |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ....................MRLVVLIVSNDKKLIEEARKMAEKANLELITVPGSPEEAIRLAQEIAEKAPGPVKVLVLITGSADPDEKTKAKKAAEEAR -------110-------120----- KWNVRVRTVTSPDEAKRWIKEFSEE ||||||||||||||||||||||||| KWNVRVRTVTSPDEAKRWIKEFSEE
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 759 | 520 | 68.5 |
13C chemical shifts | 564 | 335 | 59.4 |
15N chemical shifts | 132 | 104 | 78.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 249 | 204 | 81.9 |
13C chemical shifts | 250 | 105 | 42.0 |
15N chemical shifts | 118 | 99 | 83.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 510 | 316 | 62.0 |
13C chemical shifts | 314 | 230 | 73.2 |
15N chemical shifts | 14 | 5 | 35.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 75 | 66 | 88.0 |
13C chemical shifts | 75 | 66 | 88.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 31 | 2 | 6.5 |
13C chemical shifts | 29 | 0 | 0.0 |
15N chemical shifts | 2 | 2 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGSSHHHHHHSSGLVPRGSHMRLVVLIVSNDKKLIEEARKMAEKANLELITVPGSPEEAIRLAQEIAEKAPGPVKVLVLITGSADPDEKTKAKKAAEEAR |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ....................MRLVVLIVSNDKKLIEEARKMAEKANLELITVPGSPEEAIRLAQEIAEKAPGPVKVLVLITGSADPDEKTKAKKAAEEAR -------110-------120----- KWNVRVRTVTSPDEAKRWIKEFSEE ||||||||||||||||||||||||| KWNVRVRTVTSPDEAKRWIKEFSEE
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGSSHHHHHHSSGLVPRGSHMRLVVLIVSNDKKLIEEARKMAEKANLELITVPGSPEEAIRLAQEIAEKAPGPVKVLVLITGSADPDEKTKAKKAAEEAR ||||| ||||||||||||| | | ||||||||||||| |||||| |||||||||||||| ......................LVVLI....KKLIEEARKMAEK...E.I.....PEEAIRLAQEIAE......KVLVLI.....PDEKTKAKKAAEEA. --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120----- KWNVRVRTVTSPDEAKRWIKEFSEE | | | | |||||||||||| ..N.R.R.V..PDEAKRWIKEFS -------110-------120---
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGSSHHHHHHSSGLVPRGSHMRLVVLIVSNDKKLIEEARKMAEKANLELITVPGSPEEAIRLAQEIAEKAPGPVKVLVLITGSADPDEKTKAKKAAEEAR ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .GSSHHHHHHSSGLVPRGSHMRLVVLIVSNDKKLIEEARKMAEKANLELITVPGSPEEAIRLAQEIAEKAPGPVKVLVLITGSADPDEKTKAKKAAEEAR --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120----- KWNVRVRTVTSPDEAKRWIKEFSEE |||||||||||||||||||||||| KWNVRVRTVTSPDEAKRWIKEFSE -------110-------120----