Solution Structure of Bacillus anthracis Sortase A (SrtA) Transpeptidase
GSHMDASKID QPDLAEVANA SLDKKQVIGR ISIPSVSLEL PVLKSSTEKN LLSGAATVKE NQVMGKGNYA LAGHNMSKKG VLFSDIASLK KGDKIYLYDN ENEYEYAVTG VSEVTPDKWE VVEDHGKDEI TLITCVSVKD NSKRYVVAGD LVGTKAKK
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 86.6 % (1546 of 1785) | 85.5 % (790 of 924) | 87.3 % (607 of 695) | 89.8 % (149 of 166) |
Backbone | 91.1 % (856 of 940) | 90.1 % (292 of 324) | 91.3 % (422 of 462) | 92.2 % (142 of 154) |
Sidechain | 82.7 % (820 of 991) | 82.0 % (492 of 600) | 84.7 % (321 of 379) | 58.3 % (7 of 12) |
Aromatic | 68.3 % (56 of 82) | 70.7 % (29 of 41) | 65.0 % (26 of 40) | 100.0 % (1 of 1) |
Methyl | 95.8 % (182 of 190) | 96.8 % (92 of 95) | 94.7 % (90 of 95) |
1. SrtA
GSHMDASKID QPDLAEVANA SLDKKQVIGR ISIPSVSLEL PVLKSSTEKN LLSGAATVKE NQVMGKGNYA LAGHNMSKKG VLFSDIASLK KGDKIYLYDN ENEYEYAVTG VSEVTPDKWE VVEDHGKDEI TLITCVSVKD NSKRYVVAGD LVGTKAKKSolvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SrtA | [U-100% 15N] | 4 mM | |
2 | MES | natural abundance | 10 mM | |
3 | Bis-Tris | natural abundance | 20 mM | |
4 | H2O | natural abundance | 93 % | |
5 | D2O | natural abundance | 7 % |
Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | SrtA | [U-100% 13C; U-100% 15N] | 2.5 mM | |
7 | MES | natural abundance | 10 mM | |
8 | Bis-Tris | natural abundance | 20 mM | |
9 | H2O | natural abundance | 93 % | |
10 | D2O | natural abundance | 7 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
11 | SrtA | [U-100% 13C; U-100% 15N] | 2.5 mM | |
12 | MES | natural abundance | 10 mM | |
13 | Bis-Tris | natural abundance | 20 mM | |
14 | H2O | natural abundance | 93 % | |
15 | D2O | natural abundance | 7 % |
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 |
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 |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SrtA | [U-100% 15N] | 4 mM | |
2 | MES | natural abundance | 10 mM | |
3 | Bis-Tris | natural abundance | 20 mM | |
4 | H2O | natural abundance | 93 % | |
5 | D2O | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
11 | SrtA | [U-100% 13C; U-100% 15N] | 2.5 mM | |
12 | MES | natural abundance | 10 mM | |
13 | Bis-Tris | natural abundance | 20 mM | |
14 | H2O | natural abundance | 93 % | |
15 | D2O | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | SrtA | [U-100% 13C; U-100% 15N] | 2.5 mM | |
7 | MES | natural abundance | 10 mM | |
8 | Bis-Tris | natural abundance | 20 mM | |
9 | H2O | natural abundance | 93 % | |
10 | D2O | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | SrtA | [U-100% 13C; U-100% 15N] | 2.5 mM | |
7 | MES | natural abundance | 10 mM | |
8 | Bis-Tris | natural abundance | 20 mM | |
9 | H2O | natural abundance | 93 % | |
10 | D2O | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | SrtA | [U-100% 13C; U-100% 15N] | 2.5 mM | |
7 | MES | natural abundance | 10 mM | |
8 | Bis-Tris | natural abundance | 20 mM | |
9 | H2O | natural abundance | 93 % | |
10 | D2O | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | SrtA | [U-100% 13C; U-100% 15N] | 2.5 mM | |
7 | MES | natural abundance | 10 mM | |
8 | Bis-Tris | natural abundance | 20 mM | |
9 | H2O | natural abundance | 93 % | |
10 | D2O | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | SrtA | [U-100% 13C; U-100% 15N] | 2.5 mM | |
7 | MES | natural abundance | 10 mM | |
8 | Bis-Tris | natural abundance | 20 mM | |
9 | H2O | natural abundance | 93 % | |
10 | D2O | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | SrtA | [U-100% 13C; U-100% 15N] | 2.5 mM | |
7 | MES | natural abundance | 10 mM | |
8 | Bis-Tris | natural abundance | 20 mM | |
9 | H2O | natural abundance | 93 % | |
10 | D2O | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | SrtA | [U-100% 13C; U-100% 15N] | 2.5 mM | |
7 | MES | natural abundance | 10 mM | |
8 | Bis-Tris | natural abundance | 20 mM | |
9 | H2O | natural abundance | 93 % | |
10 | D2O | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
11 | SrtA | [U-100% 13C; U-100% 15N] | 2.5 mM | |
12 | MES | natural abundance | 10 mM | |
13 | Bis-Tris | natural abundance | 20 mM | |
14 | H2O | natural abundance | 93 % | |
15 | D2O | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | SrtA | [U-100% 13C; U-100% 15N] | 2.5 mM | |
7 | MES | natural abundance | 10 mM | |
8 | Bis-Tris | natural abundance | 20 mM | |
9 | H2O | natural abundance | 93 % | |
10 | D2O | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | SrtA | [U-100% 13C; U-100% 15N] | 2.5 mM | |
7 | MES | natural abundance | 10 mM | |
8 | Bis-Tris | natural abundance | 20 mM | |
9 | H2O | natural abundance | 93 % | |
10 | D2O | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
11 | SrtA | [U-100% 13C; U-100% 15N] | 2.5 mM | |
12 | MES | natural abundance | 10 mM | |
13 | Bis-Tris | natural abundance | 20 mM | |
14 | H2O | natural abundance | 93 % | |
15 | D2O | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | SrtA | [U-100% 13C; U-100% 15N] | 2.5 mM | |
7 | MES | natural abundance | 10 mM | |
8 | Bis-Tris | natural abundance | 20 mM | |
9 | H2O | natural abundance | 93 % | |
10 | D2O | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | SrtA | [U-100% 13C; U-100% 15N] | 2.5 mM | |
7 | MES | natural abundance | 10 mM | |
8 | Bis-Tris | natural abundance | 20 mM | |
9 | H2O | natural abundance | 93 % | |
10 | D2O | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | SrtA | [U-100% 13C; U-100% 15N] | 2.5 mM | |
7 | MES | natural abundance | 10 mM | |
8 | Bis-Tris | natural abundance | 20 mM | |
9 | H2O | natural abundance | 93 % | |
10 | D2O | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | SrtA | [U-100% 13C; U-100% 15N] | 2.5 mM | |
7 | MES | natural abundance | 10 mM | |
8 | Bis-Tris | natural abundance | 20 mM | |
9 | H2O | natural abundance | 93 % | |
10 | D2O | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | SrtA | [U-100% 13C; U-100% 15N] | 2.5 mM | |
7 | MES | natural abundance | 10 mM | |
8 | Bis-Tris | natural abundance | 20 mM | |
9 | H2O | natural abundance | 93 % | |
10 | D2O | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | SrtA | [U-100% 13C; U-100% 15N] | 2.5 mM | |
7 | MES | natural abundance | 10 mM | |
8 | Bis-Tris | natural abundance | 20 mM | |
9 | H2O | natural abundance | 93 % | |
10 | D2O | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | SrtA | [U-100% 13C; U-100% 15N] | 2.5 mM | |
7 | MES | natural abundance | 10 mM | |
8 | Bis-Tris | natural abundance | 20 mM | |
9 | H2O | natural abundance | 93 % | |
10 | D2O | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SrtA | [U-100% 15N] | 4 mM | |
2 | MES | natural abundance | 10 mM | |
3 | Bis-Tris | natural abundance | 20 mM | |
4 | H2O | natural abundance | 93 % | |
5 | D2O | natural abundance | 7 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_16811_2kw8.nef |
Input source #2: Coordindates | 2kw8.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
------60--------70--------80--------90-------100-------110-------120-------130-------140-------150-- GSHMDASKIDQPDLAEVANASLDKKQVIGRISIPSVSLELPVLKSSTEKNLLSGAATVKENQVMGKGNYALAGHNMSKKGVLFSDIASLKKGDKIYLYDN |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSHMDASKIDQPDLAEVANASLDKKQVIGRISIPSVSLELPVLKSSTEKNLLSGAATVKENQVMGKGNYALAGHNMSKKGVLFSDIASLKKGDKIYLYDN --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -----160-------170-------180-------190-------200-------210 ENEYEYAVTGVSEVTPDKWEVVEDHGKDEITLITCVSVKDNSKRYVVAGDLVGTKAKK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ENEYEYAVTGVSEVTPDKWEVVEDHGKDEITLITCVSVKDNSKRYVVAGDLVGTKAKK -------110-------120-------130-------140-------150--------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 158 | 0 | 0 | 100.0 |
Content subtype: combined_16811_2kw8.nef
Assigned chemical shifts
------60--------70--------80--------90-------100-------110-------120-------130-------140-------150-- GSHMDASKIDQPDLAEVANASLDKKQVIGRISIPSVSLELPVLKSSTEKNLLSGAATVKENQVMGKGNYALAGHNMSKKGVLFSDIASLKKGDKIYLYDN ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ...MDASKIDQPDLAEVANASLDKKQVIGRISIPSVSLELPVLKSSTEKNLLSGAATVKENQVMGKGNYALAGHNMSKKGVLFSDIASLKKGDKIYLYDN -----160-------170-------180-------190-------200-------210 ENEYEYAVTGVSEVTPDKWEVVEDHGKDEITLITCVSVKDNSKRYVVAGDLVGTKAKK |||||||||||||||||||||||||||||||||| |||||||||||||||| ENEYEYAVTGVSEVTPDKWEVVEDHGKDEITLIT........KRYVVAGDLVGTKAKK
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
105 | SER | HG | 5.255 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 924 | 779 | 84.3 |
13C chemical shifts | 695 | 592 | 85.2 |
15N chemical shifts | 168 | 146 | 86.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 324 | 298 | 92.0 |
13C chemical shifts | 316 | 282 | 89.2 |
15N chemical shifts | 154 | 140 | 90.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 600 | 481 | 80.2 |
13C chemical shifts | 379 | 310 | 81.8 |
15N chemical shifts | 14 | 6 | 42.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 98 | 91 | 92.9 |
13C chemical shifts | 98 | 89 | 90.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 41 | 27 | 65.9 |
13C chemical shifts | 40 | 26 | 65.0 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
------60--------70--------80--------90-------100-------110-------120-------130-------140-------150-- GSHMDASKIDQPDLAEVANASLDKKQVIGRISIPSVSLELPVLKSSTEKNLLSGAATVKENQVMGKGNYALAGHNMSKKGVLFSDIASLKKGDKIYLYDN ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ...MDASKIDQPDLAEVANASLDKKQVIGRISIPSVSLELPVLKSSTEKNLLSGAATVKENQVMGKGNYALAGHNMSKKGVLFSDIASLKKGDKIYLYDN -----160-------170-------180-------190-------200-------210 ENEYEYAVTGVSEVTPDKWEVVEDHGKDEITLITCVSVKDNSKRYVVAGDLVGTKAKK |||||||||||||||||||||||||||||||||| ||||||||||||||| ENEYEYAVTGVSEVTPDKWEVVEDHGKDEITLIT.........RYVVAGDLVGTKAKK
Dihedral angle restraints
------60--------70--------80--------90-------100-------110-------120-------130-------140-------150-- GSHMDASKIDQPDLAEVANASLDKKQVIGRISIPSVSLELPVLKSSTEKNLLSGAATVKENQVMGKGNYALAGHNMSKKGVLFSDIASLKKGDKIYLYDN ||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ....DAS..DQPDLAEVANASLDKKQVIGRISIPSVSLELPVLKSSTEKNLLSGAATVKENQVMGKGNYALAGHNMSKKGVLFSDIASLKKGDKIYLYDN -----160-------170-------180-------190-------200-------210 ENEYEYAVTGVSEVTPDKWEVVEDHGKDEITLITCVSVKDNSKRYVVAGDLVGTKAKK ||||||||||||||||||||||||||||||||||| ||||||||||||||||| ENEYEYAVTGVSEVTPDKWEVVEDHGKDEITLITC......SKRYVVAGDLVGTKAKK
RDC restraints
------60--------70--------80--------90-------100-------110-------120-------130-------140-------150-- GSHMDASKIDQPDLAEVANASLDKKQVIGRISIPSVSLELPVLKSSTEKNLLSGAATVKENQVMGKGNYALAGHNMSKKGVLFSDIASLKKGDKIYLYDN | | || | ||||||||||||||| || | ||| | ||| |||||||||||||| |||||| | ||| || | | .............L..V.NA...K.QVIGRISIPSVSLEL.VL..S...NLL.G.ATV.ENQVMGKGNYALAG...SKKGVL..D.ASL.KG..I.L... -----160-------170-------180-------190-------200-------210 ENEYEYAVTGVSEVTPDKWEVVEDHGKDEITLITCVSVKDNSKRYVVAGDLVGTKAKK || ||||||| || | || |||||||||| ||||| |||| | EN.YEYAVTG.SE.T.DK...VEDHGKDEIT.............YVVAG..VGTK..K