BMRBj - BMREntryMaster

Found 1 Document (0.643 seconds)

BMRB: 18849

2NAZ

Chemical shift assignments and secondary structure prediction of the C-terminal domain of the response regulator BfmR from Acinetobacter baumannii

Authors

Olson, A.L., Thompson, R.J., Melander, C., Cavanagh, J.

Assembly

BfmrC

Entity

1. BfmrC (polymer, Thiol state: all free), 117 monomers, 13534.90 Da Detail

EDEVAQRIEF DDLVIDNGGR SVTLNGELVD FTSAEYDLLW LLASNAGRIL SREDIFERLR GIEYDGQDRS IDVRISRIRP KIGDDPENPK RIKTVRSKGY LFVKETNGLL EHHHHHH

Formula weight

13534.9 Da

Source organism

Acinetobacter baumannii

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 89.7 %, Completeness: 80.3 %, Completeness (bb): 85.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	80.3 % (1102 of 1372)	79.9 % (573 of 717)	80.5 % (429 of 533)	82.0 % (100 of 122)
Backbone	85.6 % (596 of 696)	86.3 % (207 of 240)	84.8 % (290 of 342)	86.8 % (99 of 114)
Sidechain	76.3 % (598 of 784)	76.7 % (366 of 477)	77.3 % (231 of 299)	12.5 % (1 of 8)
Aromatic	51.0 % (51 of 100)	66.0 % (33 of 50)	34.7 % (17 of 49)	100.0 % (1 of 1)
Methyl	93.2 % (123 of 132)	92.4 % (61 of 66)	93.9 % (62 of 66)

1. BfmrC

EDEVAQRIEF DDLVIDNGGR SVTLNGELVD FTSAEYDLLW LLASNAGRIL SREDIFERLR GIEYDGQDRS IDVRISRIRP KIGDDPENPK RIKTVRSKGY LFVKETNGLL EHHHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	BfmrC	[U-100% 13C; U-100% 15N]	1 mM
2	Tris-HCl	natural abundance	0.025 M
3	KCl	natural abundance	0.05 M

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5

#	Name	Isotope labeling	Concentration
4	BfmrC	[U-100% 13C]	1 mM
5	Tris-HCl	natural abundance	0.025 M
6	KCl	natural abundance	0.05 M

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
³¹P	DSS	methyl protons	na	indirect	0.4048086

Referencing offset: -0.09 ppm, Outliers: 3 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
³¹P	DSS	methyl protons	na	indirect	0.4048086

Referencing offset: -0.09 ppm, Outliers: 3 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
³¹P	DSS	methyl protons	na	indirect	0.4048086

Referencing offset: -0.06 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
³¹P	DSS	methyl protons	na	indirect	0.4048086

Referencing offset: 0.04 ppm, Outliers: 3 Detail

Protein Blocks Logo

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

Release date

2012-11-25

Citation

Chemical shift assignments and secondary structure prediction of the C-terminal domain of the response regulator BfmR from Acinetobacter baumannii
Olson, A.L., Thompson, R.J., Melander, C., Cavanagh, J.
Biomol. NMR Assign. (2014), 8, 67-70, PubMed 23264007 , DOI 10.1007/s12104-012-9454-2 , Abstract

Related entities 1. BfmrC, : 1 : 144 entities Detail

Experiments performed 8 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 6.5

#	Name	Isotope labeling	Concentration
1	BfmrC	[U-100% 13C; U-100% 15N]	1 mM
2	Tris-HCl	natural abundance	0.025 M
3	KCl	natural abundance	0.05 M

2 3D HNCO

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	BfmrC	[U-100% 13C; U-100% 15N]	1 mM
2	Tris-HCl	natural abundance	0.025 M
3	KCl	natural abundance	0.05 M

3 3D HNCACB

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	BfmrC	[U-100% 13C; U-100% 15N]	1 mM
2	Tris-HCl	natural abundance	0.025 M
3	KCl	natural abundance	0.05 M

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 6.5

#	Name	Isotope labeling	Concentration
1	BfmrC	[U-100% 13C; U-100% 15N]	1 mM
2	Tris-HCl	natural abundance	0.025 M
3	KCl	natural abundance	0.05 M

5 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 6.5

#	Name	Isotope labeling	Concentration
1	BfmrC	[U-100% 13C; U-100% 15N]	1 mM
2	Tris-HCl	natural abundance	0.025 M
3	KCl	natural abundance	0.05 M

6 3D HCCH-TOCSY

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5

#	Name	Isotope labeling	Concentration
4	BfmrC	[U-100% 13C]	1 mM
5	Tris-HCl	natural abundance	0.025 M
6	KCl	natural abundance	0.05 M

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 6.5

#	Name	Isotope labeling	Concentration
1	BfmrC	[U-100% 13C; U-100% 15N]	1 mM
2	Tris-HCl	natural abundance	0.025 M
3	KCl	natural abundance	0.05 M

8 3D HBHA(CO)NH

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	BfmrC	[U-100% 13C; U-100% 15N]	1 mM
2	Tris-HCl	natural abundance	0.025 M
3	KCl	natural abundance	0.05 M

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_18849_2naz.nef
Input source #2: Coordindates	2naz.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

-130-----140-------150-------160-------170-------180-------190-------200-------210-------220-------2
MEDEVAQRIEFDDLVIDNGGRSVTLNGELVDFTSAEYDLLWLLASNAGRILSREDIFERLRGIEYDGQDRSIDVRISRIRPKIGDDPENPKRIKTVRSKG
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MEDEVAQRIEFDDLVIDNGGRSVTLNGELVDFTSAEYDLLWLLASNAGRILSREDIFERLRGIEYDGQDRSIDVRISRIRPKIGDDPENPKRIKTVRSKG
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

30-------240------
YLFVKETNGLLEHHHHHH
||||||||||||||||||
YLFVKETNGLLEHHHHHH
-------110--------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	118	0	0	100.0

Content subtype: combined_18849_2naz.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1080		87.3 (chain: A, length: 118)
1	Distance restraints	DYANA/DIANA_distance_constraints_3	Warning	1490 (1)	noe	81.4 (chain: A, length: 118)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_2	OK	80 (80)	.	51.7 (chain: A, length: 118)
1	RDC restraints	DYANA/DIANA_dipolar_coupling_4	Warning	35 (35)	.	29.7 (chain: A, length: 118)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 118, Sequence coverage: 87.3%
- Total number of assignments
  - ¹H chemical shifts: 564
  - ¹³C chemical shifts: 420
  - ¹⁵N chemical shifts: 96
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- 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	724	564	77.9
¹³C chemical shifts	538	420	78.1
¹⁵N chemical shifts	135	96	71.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	242	203	83.9
¹³C chemical shifts	236	191	80.9
¹⁵N chemical shifts	115	96	83.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	482	361	74.9
¹³C chemical shifts	302	229	75.8
¹⁵N chemical shifts	20	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	67	61	91.0
¹³C chemical shifts	67	62	92.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	50	30	60.0
¹³C chemical shifts	49	17	34.7
¹⁵N chemical shifts	1	0	0.0

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_3
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 118, Sequence coverage: 81.4%
- Total number of restraints: 1490
- Weight of restraints: 1.0 (1490)
- Potential type of restraints: upper-bound-parabolic (1490)
- Range of distance target values: 1.8, 5.5 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 118, Sequence coverage: 51.7%
- Total number of restraints: 80
- Total number of restraints per polymer type: 80
- Weight of restraints: 1.0 (80)
- Potential type of restraints: square-well-parabolic (80)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

RDC restraints

Saveframe: DYANA/DIANA_dipolar_coupling_4
- Status: Warning
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 118, Sequence coverage: 29.7%
- Total number of restraints: 35
- Potential type of restraints: undefined (35)
- Range of observed RDC values: 100.0, -100.0 (Hz)
- RDC restraints per residue

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Found 1 Document (0.643 seconds)

BMRB: 18849

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. BfmrC, : 1 : 144 entities Detail

Experiments performed 8 experiments Detail

Instrument

Sample

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Sample

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Sample

Instrument

Sample

Instrument

Sample

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NMR combined restraints 5 contents Detail