Chemical shifts and structural restraints for Saccharomyces cerevisiae Est3 protein
STDSVFLQPW IKALIEDNSE HDQYHPSGHV IPSLTKQDLA LPHMSPTILT NPCHFAKITK FYNVCDYKVY ASIRDSSHQI LVEFSQECVS NFERTHNCRI TSETTNCLMI IGDADLVYVT NSRAMSHFKI SLSNISSKEI VPVLNVNQAT IFDIDQVGSL STFPFVYKYL
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 51.6 % (1030 of 1996) | 28.7 % (294 of 1025) | 73.7 % (583 of 791) | 85.0 % (153 of 180) |
Backbone | 79.4 % (797 of 1004) | 50.7 % (170 of 335) | 93.7 % (475 of 507) | 93.8 % (152 of 162) |
Sidechain | 34.2 % (396 of 1159) | 18.0 % (124 of 690) | 60.1 % (271 of 451) | 5.6 % (1 of 18) |
Aromatic | 2.1 % (4 of 190) | 2.1 % (2 of 95) | 2.1 % (2 of 94) | 0.0 % (0 of 1) |
Methyl | 72.3 % (146 of 202) | 69.3 % (70 of 101) | 75.2 % (76 of 101) |
1. entity
STDSVFLQPW IKALIEDNSE HDQYHPSGHV IPSLTKQDLA LPHMSPTILT NPCHFAKITK FYNVCDYKVY ASIRDSSHQI LVEFSQECVS NFERTHNCRI TSETTNCLMI IGDADLVYVT NSRAMSHFKI SLSNISSKEI VPVLNVNQAT IFDIDQVGSL STFPFVYKYLSolvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details Protein was 2H,15N,13C labeled. Sample concentration was 280 uM.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Est3 protein | [U-13C; U-15N; U-2H] | 280 uM | |
2 | Bis tris propane | natural abundance | 50 mM | |
3 | MOPS | natural abundance | 150 mM | |
4 | sodium sulfate | natural abundance | 50 mM | |
5 | arginine | natural abundance | 100 mM | |
6 | glutamate | natural abundance | 100 mM | |
7 | NDSB-195 | natural abundance | 100 mM | |
8 | DTT | natural abundance | 2 mM | |
9 | D2O | natural abundance | 7 % | |
10 | H2O | natural abundance | 93 % | |
11 | TSP | natural abundance | 0.15 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
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 |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
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 |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details Protein was 2H,15N,13C labeled. Sample concentration was 280 uM.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Est3 protein | [U-13C; U-15N; U-2H] | 280 uM | |
2 | Bis tris propane | natural abundance | 50 mM | |
3 | MOPS | natural abundance | 150 mM | |
4 | sodium sulfate | natural abundance | 50 mM | |
5 | arginine | natural abundance | 100 mM | |
6 | glutamate | natural abundance | 100 mM | |
7 | NDSB-195 | natural abundance | 100 mM | |
8 | DTT | natural abundance | 2 mM | |
9 | D2O | natural abundance | 7 % | |
10 | H2O | natural abundance | 93 % | |
11 | TSP | natural abundance | 0.15 mM |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details Protein was 2H,15N,13C labeled. Sample concentration was 280 uM.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Est3 protein | [U-13C; U-15N; U-2H] | 280 uM | |
2 | Bis tris propane | natural abundance | 50 mM | |
3 | MOPS | natural abundance | 150 mM | |
4 | sodium sulfate | natural abundance | 50 mM | |
5 | arginine | natural abundance | 100 mM | |
6 | glutamate | natural abundance | 100 mM | |
7 | NDSB-195 | natural abundance | 100 mM | |
8 | DTT | natural abundance | 2 mM | |
9 | D2O | natural abundance | 7 % | |
10 | H2O | natural abundance | 93 % | |
11 | TSP | natural abundance | 0.15 mM |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details Protein was 2H,15N,13C labeled. Sample concentration was 280 uM.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Est3 protein | [U-13C; U-15N; U-2H] | 280 uM | |
2 | Bis tris propane | natural abundance | 50 mM | |
3 | MOPS | natural abundance | 150 mM | |
4 | sodium sulfate | natural abundance | 50 mM | |
5 | arginine | natural abundance | 100 mM | |
6 | glutamate | natural abundance | 100 mM | |
7 | NDSB-195 | natural abundance | 100 mM | |
8 | DTT | natural abundance | 2 mM | |
9 | D2O | natural abundance | 7 % | |
10 | H2O | natural abundance | 93 % | |
11 | TSP | natural abundance | 0.15 mM |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details Protein was 2H,15N,13C labeled. Sample concentration was 280 uM.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Est3 protein | [U-13C; U-15N; U-2H] | 280 uM | |
2 | Bis tris propane | natural abundance | 50 mM | |
3 | MOPS | natural abundance | 150 mM | |
4 | sodium sulfate | natural abundance | 50 mM | |
5 | arginine | natural abundance | 100 mM | |
6 | glutamate | natural abundance | 100 mM | |
7 | NDSB-195 | natural abundance | 100 mM | |
8 | DTT | natural abundance | 2 mM | |
9 | D2O | natural abundance | 7 % | |
10 | H2O | natural abundance | 93 % | |
11 | TSP | natural abundance | 0.15 mM |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details Protein was 2H,15N,13C labeled. Sample concentration was 280 uM.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Est3 protein | [U-13C; U-15N; U-2H] | 280 uM | |
2 | Bis tris propane | natural abundance | 50 mM | |
3 | MOPS | natural abundance | 150 mM | |
4 | sodium sulfate | natural abundance | 50 mM | |
5 | arginine | natural abundance | 100 mM | |
6 | glutamate | natural abundance | 100 mM | |
7 | NDSB-195 | natural abundance | 100 mM | |
8 | DTT | natural abundance | 2 mM | |
9 | D2O | natural abundance | 7 % | |
10 | H2O | natural abundance | 93 % | |
11 | TSP | natural abundance | 0.15 mM |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details Protein was 2H,15N,13C labeled. Sample concentration was 280 uM.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Est3 protein | [U-13C; U-15N; U-2H] | 280 uM | |
2 | Bis tris propane | natural abundance | 50 mM | |
3 | MOPS | natural abundance | 150 mM | |
4 | sodium sulfate | natural abundance | 50 mM | |
5 | arginine | natural abundance | 100 mM | |
6 | glutamate | natural abundance | 100 mM | |
7 | NDSB-195 | natural abundance | 100 mM | |
8 | DTT | natural abundance | 2 mM | |
9 | D2O | natural abundance | 7 % | |
10 | H2O | natural abundance | 93 % | |
11 | TSP | natural abundance | 0.15 mM |
Agilent DD2 - 900 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details Protein was 2H,15N,13C labeled. Sample concentration was 280 uM.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Est3 protein | [U-13C; U-15N; U-2H] | 280 uM | |
2 | Bis tris propane | natural abundance | 50 mM | |
3 | MOPS | natural abundance | 150 mM | |
4 | sodium sulfate | natural abundance | 50 mM | |
5 | arginine | natural abundance | 100 mM | |
6 | glutamate | natural abundance | 100 mM | |
7 | NDSB-195 | natural abundance | 100 mM | |
8 | DTT | natural abundance | 2 mM | |
9 | D2O | natural abundance | 7 % | |
10 | H2O | natural abundance | 93 % | |
11 | TSP | natural abundance | 0.15 mM |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details Protein was selectively protonated for Ile, Leu, Val methyl protons in 2H,15N,13C labelled background. Sample concentration was 280 uM.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
33 | Est3 protein | [U-13C; U-15N; U-2H] | 280 uM | |
34 | Bis tris propane | natural abundance | 50 mM | |
35 | MOPS | natural abundance | 150 mM | |
36 | sodium sulfate | natural abundance | 50 mM | |
37 | arginine | natural abundance | 100 mM | |
38 | glutamate | natural abundance | 100 mM | |
39 | NDSB-195 | natural abundance | 100 mM | |
40 | DTT | natural abundance | 2 mM | |
41 | D2O | natural abundance | 7 % | |
42 | H2O | natural abundance | 93 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details Protein was selectively protonated for Ile, Leu, Val methyl protons in 2H,15N,13C labelled background. Sample concentration was 280 uM.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
33 | Est3 protein | [U-13C; U-15N; U-2H] | 280 uM | |
34 | Bis tris propane | natural abundance | 50 mM | |
35 | MOPS | natural abundance | 150 mM | |
36 | sodium sulfate | natural abundance | 50 mM | |
37 | arginine | natural abundance | 100 mM | |
38 | glutamate | natural abundance | 100 mM | |
39 | NDSB-195 | natural abundance | 100 mM | |
40 | DTT | natural abundance | 2 mM | |
41 | D2O | natural abundance | 7 % | |
42 | H2O | natural abundance | 93 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details Protein was selectively protonated for Ile, Leu, Val methyl protons in 2H,15N,13C labelled background. Sample concentration was 280 uM.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
33 | Est3 protein | [U-13C; U-15N; U-2H] | 280 uM | |
34 | Bis tris propane | natural abundance | 50 mM | |
35 | MOPS | natural abundance | 150 mM | |
36 | sodium sulfate | natural abundance | 50 mM | |
37 | arginine | natural abundance | 100 mM | |
38 | glutamate | natural abundance | 100 mM | |
39 | NDSB-195 | natural abundance | 100 mM | |
40 | DTT | natural abundance | 2 mM | |
41 | D2O | natural abundance | 7 % | |
42 | H2O | natural abundance | 93 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details Protein was selectively protonated for Ile, Leu, Val methyl protons in 2H,15N,13C labelled background. Sample concentration was 280 uM.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
33 | Est3 protein | [U-13C; U-15N; U-2H] | 280 uM | |
34 | Bis tris propane | natural abundance | 50 mM | |
35 | MOPS | natural abundance | 150 mM | |
36 | sodium sulfate | natural abundance | 50 mM | |
37 | arginine | natural abundance | 100 mM | |
38 | glutamate | natural abundance | 100 mM | |
39 | NDSB-195 | natural abundance | 100 mM | |
40 | DTT | natural abundance | 2 mM | |
41 | D2O | natural abundance | 7 % | |
42 | H2O | natural abundance | 93 % |
Varian VNMRS - 800 MHz
State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details Protein was 15N labeled. Sample concentration was 140 uM.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
12 | Est3 protein | [U-15N] | 140 uM | |
13 | Bis tris propane | natural abundance | 50 mM | |
14 | MOPS | natural abundance | 150 mM | |
15 | sodium sulfate | natural abundance | 50 mM | |
16 | arginine | natural abundance | 100 mM | |
17 | glutamate | natural abundance | 100 mM | |
18 | NDSB-195 | natural abundance | 100 mM | |
19 | DTT | natural abundance | 2 mM | |
20 | D2O | natural abundance | 10 % | |
21 | H2O | natural abundance | 90 % | |
22 | Pf1 phage | natural abundance | 9.6 mg/mL |
Varian VNMRS - 800 MHz
State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details Protein was 15N labeled. Sample concentration was 140 uM.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
12 | Est3 protein | [U-15N] | 140 uM | |
13 | Bis tris propane | natural abundance | 50 mM | |
14 | MOPS | natural abundance | 150 mM | |
15 | sodium sulfate | natural abundance | 50 mM | |
16 | arginine | natural abundance | 100 mM | |
17 | glutamate | natural abundance | 100 mM | |
18 | NDSB-195 | natural abundance | 100 mM | |
19 | DTT | natural abundance | 2 mM | |
20 | D2O | natural abundance | 10 % | |
21 | H2O | natural abundance | 90 % | |
22 | Pf1 phage | natural abundance | 9.6 mg/mL |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details Protein was 15N labeled. Sample concentration was 140 uM.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
23 | Est3 protein | [U-15N] | 140 uM | |
24 | Bis tris propane | natural abundance | 50 mM | |
25 | MOPS | natural abundance | 150 mM | |
26 | sodium sulfate | natural abundance | 50 mM | |
27 | arginine | natural abundance | 100 mM | |
28 | glutamate | natural abundance | 100 mM | |
29 | NDSB-195 | natural abundance | 100 mM | |
30 | DTT | natural abundance | 2 mM | |
31 | D2O | natural abundance | 10 % | |
32 | H2O | natural abundance | 90 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details Protein was 15N labeled. Sample concentration was 140 uM.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
23 | Est3 protein | [U-15N] | 140 uM | |
24 | Bis tris propane | natural abundance | 50 mM | |
25 | MOPS | natural abundance | 150 mM | |
26 | sodium sulfate | natural abundance | 50 mM | |
27 | arginine | natural abundance | 100 mM | |
28 | glutamate | natural abundance | 100 mM | |
29 | NDSB-195 | natural abundance | 100 mM | |
30 | DTT | natural abundance | 2 mM | |
31 | D2O | natural abundance | 10 % | |
32 | H2O | natural abundance | 90 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, RDC restraints | combined_19311_2m9v.nef |
Input source #2: Coordindates | 2m9v.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
-------20--------30--------40--------50--------60--------70--------80--------90-------100-------110- STDSVFLQPWIKALIEDNSEHDQYHPSGHVIPSLTKQDLALPHMSPTILTNPCHFAKITKFYNVCDYKVYASIRDSSHQILVEFSQECVSNFERTHNCRI |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| STDSVFLQPWIKALIEDNSEHDQYHPSGHVIPSLTKQDLALPHMSPTILTNPCHFAKITKFYNVCDYKVYASIRDSSHQILVEFSQECVSNFERTHNCRI --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ------120-------130-------140-------150-------160-------170-------180- TSETTNCLMIIGDADLVYVTNSRAMSHFKISLSNISSKEIVPVLNVNQATIFDIDQVGSLSTFPFVYKYL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| TSETTNCLMIIGDADLVYVTNSRAMSHFKISLSNISSKEIVPVLNVNQATIFDIDQVGSLSTFPFVYKYL -------110-------120-------130-------140-------150-------160-------170
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 170 | 0 | 0 | 100.0 |
Content subtype: combined_19311_2m9v.nef
Assigned chemical shifts
-------20--------30--------40--------50--------60--------70--------80--------90-------100-------110- STDSVFLQPWIKALIEDNSEHDQYHPSGHVIPSLTKQDLALPHMSPTILTNPCHFAKITKFYNVCDYKVYASIRDSSHQILVEFSQECVSNFERTHNCRI |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||| .TDSVFLQPWIKALIEDNSEHDQYHPSGHVIPSLTKQDLALPHMSPTILTNPCHFAKITKFYNVC.YKVYASIRDSSHQILVEFSQECVSNFERTHNCRI ------120-------130-------140-------150-------160-------170-------180- TSETTNCLMIIGDADLVYVTNSRAMSHFKISLSNISSKEIVPVLNVNQATIFDIDQVGSLSTFPFVYKYL |||||||||||||||||||||||||||||||||||||||||||||||||||| ||||| ||||||||||| TSETTNCLMIIGDADLVYVTNSRAMSHFKISLSNISSKEIVPVLNVNQATIF.IDQVG.LSTFPFVYKYL
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 791 | 568 | 71.8 |
1H chemical shifts | 1025 | 218 | 21.3 |
15N chemical shifts | 184 | 151 | 82.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 340 | 312 | 91.8 |
1H chemical shifts | 335 | 151 | 45.1 |
15N chemical shifts | 162 | 151 | 93.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 451 | 256 | 56.8 |
1H chemical shifts | 690 | 67 | 9.7 |
15N chemical shifts | 22 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 104 | 74 | 71.2 |
1H chemical shifts | 104 | 67 | 64.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 94 | 0 | 0.0 |
1H chemical shifts | 95 | 0 | 0.0 |
15N chemical shifts | 1 | 0 | 0.0 |
Distance restraints
-------20--------30--------40--------50--------60--------70--------80--------90-------100-------110- STDSVFLQPWIKALIEDNSEHDQYHPSGHVIPSLTKQDLALPHMSPTILTNPCHFAKITKFYNVCDYKVYASIRDSSHQILVEFSQECVSNFERTHNCRI ||| ||||||||||| || ||| ||||||||| ||| ||||| ||||||||||||| ||||||||||||||||| |||||| ||||||| | ....VFL..WIKALIEDNSE...YH...HVI.SLTKQDLAL.HMS.TILTN.CHFAKITKFYNVC.YKVYASIRDSSHQILVE.SQECVS.FERTHNC.I ------120-------130-------140-------150-------160-------170-------180- TSETTNCLMIIGDADLVYVTNSRAMSHFKISLSNISSKEIVPVLNVNQATIFDIDQVGSLSTFPFVYKYL | ||||||||||||||| || |||||||| ||||| ||| |||| ||| | ||| | |||||| T.ETTNCLMIIGDADLV.VT..RAMSHFKI.LSNIS..EIV.VLNV.QAT.F..DQV..L....FVYKYL
RDC restraints
-------20--------30--------40--------50--------60--------70--------80--------90-------100-------110- STDSVFLQPWIKALIEDNSEHDQYHPSGHVIPSLTKQDLALPHMSPTILTNPCHFAKITKFYNVCDYKVYASIRDSSHQILVEFSQECVSNFERTHNCRI | ||| ||| ||| || | || || | ||||||| ||| ||||| ||||| | ||| || ||| |||||| || || |||||||||| ..D.VFL.....ALI.DNS.HD..H.SG.VI.S.TKQDLAL.HMS.TILTN.CHFAK..K..NVC..KV.ASI.DSSHQI.VE..QE..SNFERTHNCR. ------120-------130-------140-------150-------160-------170-------180- TSETTNCLMIIGDADLVYVTNSRAMSHFKISLSNISSKEIVPVLNVNQATIFDIDQVGSLSTFPFVYKYL || ||||||| ||||| ||| |||| || || | || ||||||| ||| ||| |||| .SE.TNCLMII.DADLV.VTN.RAMS..KI.LS....K.IV.VLNVNQA......QVG..STF...YKYL