BMRBj - BMREntryMaster

Found 1 Document (0.499 seconds)

BMRB: 18939

2MJG

Solution Structure of C-terminal AbrB

Authors

Olson, A.L., Tucker, A.T., Cavanagh, J.

Assembly

C-terminal AbrB

Entity

1. C-terminal AbrB (polymer, Thiol state: all free), 46 monomers, 4992.679 × 2 Da Detail

MNCMTCQVTG EVSDDNLKLA GGKLVLSKEG AEQIISEIQN QLQNLK

Total weight

9985.358 Da

Max. entity weight

4992.679 Da

Source organism

Bacillus subtilis

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 95.7 %, Completeness: 83.9 %, Completeness (bb): 92.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.9 % (439 of 523)	82.8 % (227 of 274)	86.6 % (168 of 194)	80.0 % (44 of 55)
Backbone	92.8 % (256 of 276)	94.8 % (91 of 96)	91.0 % (122 of 134)	93.5 % (43 of 46)
Sidechain	76.1 % (220 of 289)	76.4 % (136 of 178)	81.4 % (83 of 102)	11.1 % (1 of 9)
Methyl	91.1 % (51 of 56)	92.9 % (26 of 28)	89.3 % (25 of 28)

1. C-terminal AbrB, chain 1

MNCMTCQVTG EVSDDNLKLA GGKLVLSKEG AEQIISEIQN QLQNLK

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	potassium phosphate	natural abundance	10 mM
2	DTT	natural abundance	1 mM
3	potassium chloride	natural abundance	15 mM
4	EDTA	natural abundance	1 mM
5	D2O	natural abundance	10 %
6	H2O	natural abundance	90 %
7	C-term_AbrB	natural abundance	1 mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Concentration
8	DTT	natural abundance	1 mM
9	potassium phosphate	natural abundance	10 mM
10	potassium chloride	natural abundance	15 mM
11	EDTA	natural abundance	1 mM
12	D2O	natural abundance	100 %
13	C-term_AbrB	natural abundance	1 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.86 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.86 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.0 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.54 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 10 models in PDB: 2MJG, Strand ID: A, B Detail

Release date

2013-01-23

Citation

Structure of Full Length AbrB from Bacillus Subtilis
Olson, A.
Structure

Related entities 1. C-terminal AbrB, : 1 : 1 : 3 entities Detail

Interaction partners 1. C-terminal AbrB, : 1 interactors Detail

More details for 1 interactors identified by 1 citations

Experiments performed 12 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	potassium phosphate	natural abundance	10 mM
2	DTT	natural abundance	1 mM
3	potassium chloride	natural abundance	15 mM
4	EDTA	natural abundance	1 mM
5	D2O	natural abundance	10 %
6	H2O	natural abundance	90 %
7	C-term_AbrB	natural abundance	1 mM

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	potassium phosphate	natural abundance	10 mM
2	DTT	natural abundance	1 mM
3	potassium chloride	natural abundance	15 mM
4	EDTA	natural abundance	1 mM
5	D2O	natural abundance	10 %
6	H2O	natural abundance	90 %
7	C-term_AbrB	natural abundance	1 mM

3 3D CBCA(CO)NH

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	potassium phosphate	natural abundance	10 mM
2	DTT	natural abundance	1 mM
3	potassium chloride	natural abundance	15 mM
4	EDTA	natural abundance	1 mM
5	D2O	natural abundance	10 %
6	H2O	natural abundance	90 %
7	C-term_AbrB	natural abundance	1 mM

4 3D C(CO)NH

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	potassium phosphate	natural abundance	10 mM
2	DTT	natural abundance	1 mM
3	potassium chloride	natural abundance	15 mM
4	EDTA	natural abundance	1 mM
5	D2O	natural abundance	10 %
6	H2O	natural abundance	90 %
7	C-term_AbrB	natural abundance	1 mM

5 3D HNCO

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	potassium phosphate	natural abundance	10 mM
2	DTT	natural abundance	1 mM
3	potassium chloride	natural abundance	15 mM
4	EDTA	natural abundance	1 mM
5	D2O	natural abundance	10 %
6	H2O	natural abundance	90 %
7	C-term_AbrB	natural abundance	1 mM

6 3D HNCACB

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	potassium phosphate	natural abundance	10 mM
2	DTT	natural abundance	1 mM
3	potassium chloride	natural abundance	15 mM
4	EDTA	natural abundance	1 mM
5	D2O	natural abundance	10 %
6	H2O	natural abundance	90 %
7	C-term_AbrB	natural abundance	1 mM

7 3D H(CCO)NH

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	potassium phosphate	natural abundance	10 mM
2	DTT	natural abundance	1 mM
3	potassium chloride	natural abundance	15 mM
4	EDTA	natural abundance	1 mM
5	D2O	natural abundance	10 %
6	H2O	natural abundance	90 %
7	C-term_AbrB	natural abundance	1 mM

8 3D HCCH-TOCSY

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Concentration
8	DTT	natural abundance	1 mM
9	potassium phosphate	natural abundance	10 mM
10	potassium chloride	natural abundance	15 mM
11	EDTA	natural abundance	1 mM
12	D2O	natural abundance	100 %
13	C-term_AbrB	natural abundance	1 mM

9 3D HNHA

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	potassium phosphate	natural abundance	10 mM
2	DTT	natural abundance	1 mM
3	potassium chloride	natural abundance	15 mM
4	EDTA	natural abundance	1 mM
5	D2O	natural abundance	10 %
6	H2O	natural abundance	90 %
7	C-term_AbrB	natural abundance	1 mM

10 3D 1H-15N NOESY

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	potassium phosphate	natural abundance	10 mM
2	DTT	natural abundance	1 mM
3	potassium chloride	natural abundance	15 mM
4	EDTA	natural abundance	1 mM
5	D2O	natural abundance	10 %
6	H2O	natural abundance	90 %
7	C-term_AbrB	natural abundance	1 mM

11 3D 1H-13C NOESY

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Concentration
8	DTT	natural abundance	1 mM
9	potassium phosphate	natural abundance	10 mM
10	potassium chloride	natural abundance	15 mM
11	EDTA	natural abundance	1 mM
12	D2O	natural abundance	100 %
13	C-term_AbrB	natural abundance	1 mM

12 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 7.0

#	Name	Isotope labeling	Concentration
8	DTT	natural abundance	1 mM
9	potassium phosphate	natural abundance	10 mM
10	potassium chloride	natural abundance	15 mM
11	EDTA	natural abundance	1 mM
12	D2O	natural abundance	100 %
13	C-term_AbrB	natural abundance	1 mM

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_18939_2mjg.nef
Input source #2: Coordindates	2mjg.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

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40------
MNCMTCQVTGEVSDDNLKLAGGKLVLSKEGAEQIISEIQNQLQNLK
||||||||||||||||||||||||||||||||||||||||||||||
MNCMTCQVTGEVSDDNLKLAGGKLVLSKEGAEQIISEIQNQLQNLK

Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B

--------10--------20--------30--------40------
MNCMTCQVTGEVSDDNLKLAGGKLVLSKEGAEQIISEIQNQLQNLK
||||||||||||||||||||||||||||||||||||||||||||||
MNCMTCQVTGEVSDDNLKLAGGKLVLSKEGAEQIISEIQNQLQNLK

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	46	0	0	100.0
B	B	46	0	0	100.0

Content subtype: combined_18939_2mjg.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	436		95.7 (chain: A, length: 46)
1	Distance restraints	DYANA/DIANA_distance_constraints_3	Warning	1820 (1)	noe	93.5 (chain: A, length: 46), 93.5 (chain: B, length: 46)
2	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	56 (1)	hbond	39.1 (chain: A, length: 46), 39.1 (chain: B, length: 46)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_4	OK	63 (63)	.	82.6 (chain: A, length: 46)
1	RDC restraints	DYANA/DIANA_dipolar_coupling_7	OK	36 (36)	.	78.3 (chain: A, length: 46)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 46, Sequence coverage: 95.7%
- Total number of assignments
  - ¹H chemical shifts: 225
  - ¹³C chemical shifts: 168
  - ¹⁵N chemical shifts: 43
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	274	225	82.1
¹³C chemical shifts	194	168	86.6
¹⁵N chemical shifts	55	43	78.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	96	91	94.8
¹³C chemical shifts	92	85	92.4
¹⁵N chemical shifts	46	43	93.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	178	134	75.3
¹³C chemical shifts	102	83	81.4
¹⁵N chemical shifts	9	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	30	26	86.7
¹³C chemical shifts	30	25	83.3

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_3
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 46, Sequence coverage: 93.5%
  - Entity_assembly_ID: B, Chain length: 46, Sequence coverage: 93.5%
- Total number of restraints: 1818
- Weight of restraints: 1.0 (1818)
- Potential type of restraints: upper-bound-parabolic (1818)
- Range of distance target values: 2.54, 5.8 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
- Distance restraints on contact map
- Saveframe: DYANA/DIANA_distance_constraints_2
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 46, Sequence coverage: 39.1%
    - Entity_assembly_ID: B, Chain length: 46, Sequence coverage: 39.1%
  - Total number of restraints: 56
  - Weight of restraints: 1.0 (56)
  - Potential type of restraints: upper-bound-parabolic (56)
  - Range of distance target values: 2.0, 3.0 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 46, Sequence coverage: 82.6%
- Total number of restraints: 63
- Total number of restraints per polymer type: 63
- Weight of restraints: 1.0 (63)
- Potential type of restraints: square-well-parabolic (63)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

RDC restraints

Saveframe: DYANA/DIANA_dipolar_coupling_7
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 46, Sequence coverage: 78.3%
- Total number of restraints: 36
- Potential type of restraints: undefined (36)
- Range of observed RDC values: 100.0, -100.0 (Hz)
- RDC restraints per residue
  - Chain_ID: A
    None

Keywords AbrB, C-terminus

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Found 1 Document (0.499 seconds)

BMRB: 18939

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. C-terminal AbrB, : 1 : 1 : 3 entities Detail

Interaction partners 1. C-terminal AbrB, : 1 interactors Detail

Experiments performed 12 experiments Detail

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NMR combined restraints 6 contents Detail