Structure determination of substrate binding domain of MecA
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 93.2 % (1034 of 1109) | 91.7 % (533 of 581) | 95.1 % (411 of 432) | 93.8 % (90 of 96) |
Backbone | 95.3 % (511 of 536) | 95.6 % (174 of 182) | 95.9 % (255 of 266) | 93.2 % (82 of 88) |
Sidechain | 92.4 % (609 of 659) | 90.0 % (359 of 399) | 96.0 % (242 of 252) | 100.0 % (8 of 8) |
Aromatic | 90.7 % (98 of 108) | 90.7 % (49 of 54) | 90.2 % (46 of 51) | 100.0 % (3 of 3) |
Methyl | 90.4 % (85 of 94) | 89.4 % (42 of 47) | 91.5 % (43 of 47) |
1. MecA-NTD
MEIERINEHT VKFYMSYGDI EDRGFDREEI WYNRERSEEL FWEVMDEVHE EEEFAVEGPL WIQVQALDKG LEIIVTKAQL SKDLDKLVPRSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 (±5) K, pH 7.3 (±0.2)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MecA-NTD | [U-13C; U-15N] | 1.0 mM | |
2 | sodium chloride | natural abundance | 140 mM | |
3 | sodium phosphate | natural abundance | 10 mM | |
4 | potassium phosphate | natural abundance | 1.8 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
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 four RF channels and triple-resonance cryoprobes with pulsed-field gradients
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 (±5) K, pH 7.3 (±0.2)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MecA-NTD | [U-13C; U-15N] | 1.0 mM | |
2 | sodium chloride | natural abundance | 140 mM | |
3 | sodium phosphate | natural abundance | 10 mM | |
4 | potassium phosphate | natural abundance | 1.8 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz four RF channels and triple-resonance cryoprobes with pulsed-field gradients
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 (±5) K, pH 7.3 (±0.2)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MecA-NTD | [U-13C; U-15N] | 1.0 mM | |
2 | sodium chloride | natural abundance | 140 mM | |
3 | sodium phosphate | natural abundance | 10 mM | |
4 | potassium phosphate | natural abundance | 1.8 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz four RF channels and triple-resonance cryoprobes with pulsed-field gradients
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 (±5) K, pH 7.3 (±0.2)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MecA-NTD | [U-13C; U-15N] | 1.0 mM | |
2 | sodium chloride | natural abundance | 140 mM | |
3 | sodium phosphate | natural abundance | 10 mM | |
4 | potassium phosphate | natural abundance | 1.8 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz four RF channels and triple-resonance cryoprobes with pulsed-field gradients
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 (±5) K, pH 7.3 (±0.2)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MecA-NTD | [U-13C; U-15N] | 1.0 mM | |
2 | sodium chloride | natural abundance | 140 mM | |
3 | sodium phosphate | natural abundance | 10 mM | |
4 | potassium phosphate | natural abundance | 1.8 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz four RF channels and triple-resonance cryoprobes with pulsed-field gradients
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 (±5) K, pH 7.3 (±0.2)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MecA-NTD | [U-13C; U-15N] | 1.0 mM | |
2 | sodium chloride | natural abundance | 140 mM | |
3 | sodium phosphate | natural abundance | 10 mM | |
4 | potassium phosphate | natural abundance | 1.8 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz four RF channels and triple-resonance cryoprobes with pulsed-field gradients
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 (±5) K, pH 7.3 (±0.2)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MecA-NTD | [U-13C; U-15N] | 1.0 mM | |
2 | sodium chloride | natural abundance | 140 mM | |
3 | sodium phosphate | natural abundance | 10 mM | |
4 | potassium phosphate | natural abundance | 1.8 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz four RF channels and triple-resonance cryoprobes with pulsed-field gradients
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 (±5) K, pH 7.3 (±0.2)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MecA-NTD | [U-13C; U-15N] | 1.0 mM | |
2 | sodium chloride | natural abundance | 140 mM | |
3 | sodium phosphate | natural abundance | 10 mM | |
4 | potassium phosphate | natural abundance | 1.8 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz four RF channels and triple-resonance cryoprobes with pulsed-field gradients
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 (±5) K, pH 7.3 (±0.2)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MecA-NTD | [U-13C; U-15N] | 1.0 mM | |
2 | sodium chloride | natural abundance | 140 mM | |
3 | sodium phosphate | natural abundance | 10 mM | |
4 | potassium phosphate | natural abundance | 1.8 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz four RF channels and triple-resonance cryoprobes with pulsed-field gradients
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 (±5) K, pH 7.3 (±0.2)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MecA-NTD | [U-13C; U-15N] | 1.0 mM | |
2 | sodium chloride | natural abundance | 140 mM | |
3 | sodium phosphate | natural abundance | 10 mM | |
4 | potassium phosphate | natural abundance | 1.8 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz four RF channels and triple-resonance cryoprobes with pulsed-field gradients
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 (±5) K, pH 7.3 (±0.2)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MecA-NTD | [U-13C; U-15N] | 1.0 mM | |
2 | sodium chloride | natural abundance | 140 mM | |
3 | sodium phosphate | natural abundance | 10 mM | |
4 | potassium phosphate | natural abundance | 1.8 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz four RF channels and triple-resonance cryoprobes with pulsed-field gradients
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 (±5) K, pH 7.3 (±0.2)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MecA-NTD | [U-13C; U-15N] | 1.0 mM | |
2 | sodium chloride | natural abundance | 140 mM | |
3 | sodium phosphate | natural abundance | 10 mM | |
4 | potassium phosphate | natural abundance | 1.8 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz four RF channels and triple-resonance cryoprobes with pulsed-field gradients
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 (±5) K, pH 7.3 (±0.2)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MecA-NTD | [U-13C; U-15N] | 1.0 mM | |
2 | sodium chloride | natural abundance | 140 mM | |
3 | sodium phosphate | natural abundance | 10 mM | |
4 | potassium phosphate | natural abundance | 1.8 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz four RF channels and triple-resonance cryoprobes with pulsed-field gradients
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 (±5) K, pH 7.3 (±0.2)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MecA-NTD | [U-13C; U-15N] | 1.0 mM | |
2 | sodium chloride | natural abundance | 140 mM | |
3 | sodium phosphate | natural abundance | 10 mM | |
4 | potassium phosphate | natural abundance | 1.8 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz four RF channels and triple-resonance cryoprobes with pulsed-field gradients
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 (±5) K, pH 7.3 (±0.2)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MecA-NTD | [U-13C; U-15N] | 1.0 mM | |
2 | sodium chloride | natural abundance | 140 mM | |
3 | sodium phosphate | natural abundance | 10 mM | |
4 | potassium phosphate | natural abundance | 1.8 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19755_2mk6.nef |
Input source #2: Coordindates | 2mk6.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 MEIERINEHTVKFYMSYGDIEDRGFDREEIWYNRERSEELFWEVMDEVHEEEEFAVEGPLWIQVQALDKGLEIIVTKAQLSKDLDKLVPR |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MEIERINEHTVKFYMSYGDIEDRGFDREEIWYNRERSEELFWEVMDEVHEEEEFAVEGPLWIQVQALDKGLEIIVTKAQLSKDLDKLVPR
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 90 | 0 | 0 | 100.0 |
Content subtype: combined_19755_2mk6.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90 MEIERINEHTVKFYMSYGDIEDRGFDREEIWYNRERSEELFWEVMDEVHEEEEFAVEGPLWIQVQALDKGLEIIVTKAQLSKDLDKLVPR |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MEIERINEHTVKFYMSYGDIEDRGFDREEIWYNRERSEELFWEVMDEVHEEEEFAVEGPLWIQVQALDKGLEIIVTKAQLSKDLDKLVPR
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 581 | 528 | 90.9 |
13C chemical shifts | 432 | 409 | 94.7 |
15N chemical shifts | 102 | 90 | 88.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 182 | 173 | 95.1 |
13C chemical shifts | 180 | 168 | 93.3 |
15N chemical shifts | 88 | 82 | 93.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 399 | 355 | 89.0 |
13C chemical shifts | 252 | 241 | 95.6 |
15N chemical shifts | 14 | 8 | 57.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 50 | 45 | 90.0 |
13C chemical shifts | 50 | 46 | 92.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 54 | 48 | 88.9 |
13C chemical shifts | 51 | 45 | 88.2 |
15N chemical shifts | 3 | 3 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90 MEIERINEHTVKFYMSYGDIEDRGFDREEIWYNRERSEELFWEVMDEVHEEEEFAVEGPLWIQVQALDKGLEIIVTKAQLSKDLDKLVPR ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||| MEIERINEHTVKFYMSYGDIEDRGFDREEIWYNRERSEELFWEVMDEVHEEEEFAVEGPLWIQVQALDKGLEIIVTKAQ.SKDLDKLVPR
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90 MEIERINEHTVKFYMSYGDIEDRGFDREEIWYNRERSEELFWEVMDEVHEEEEFAVEGPLWIQVQALDKGLEIIVTKAQLSKDLDKLVPR |||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||| .EIERINEHTVKFYMSYGDIEDRGFDREEIWYNRERSEELFWEVMDEVHEEEEFAVE.PLWIQVQALDKGLEIIVTKA --------10--------20--------30--------40--------50--------60--------70--------