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Found 1 Document (0.628 seconds)

BMRB: 19042

2MPE

Complete 1H, 13C, and 15N Chemical Shift Assignments for Burkholderia pseudomallei Frataxin like protein

Authors

Gaudesi, D., Musco, G., Quilici, G.

Assembly

Frataxin like monomer

Entity

1. Frataxin like monomer (polymer, Thiol state: not present), 130 monomers, 14239.83 Da Detail

GAMGMSPDTA RRFDTEFAPR IARAIADLLN HRAHTDVVGY GGHGHPTQVR IVAPHAEHVR GYAHPLNLAL TWNTDEIERL MEADGAARFE RYLAALPRKL AAWENARGVD FGSRTQADAL VLLGGLDFEA

Formula weight

14239.83 Da

Source organism

Burkholderia pseudomallei

Exptl. method

solution NMR

Refine. method

simulated annealing, torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.2 %, Completeness: 83.4 %, Completeness (bb): 97.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.4 % (1199 of 1437)	94.8 % (699 of 737)	66.7 % (379 of 568)	91.7 % (121 of 132)
Backbone	97.7 % (750 of 768)	98.1 % (261 of 266)	97.4 % (368 of 378)	97.6 % (121 of 124)
Sidechain	72.0 % (567 of 787)	93.0 % (438 of 471)	41.9 % (129 of 308)	0.0 % (0 of 8)
Aromatic	50.0 % (63 of 126)	100.0 % (63 of 63)	0.0 % (0 of 61)	0.0 % (0 of 2)
Methyl	68.8 % (106 of 154)	98.7 % (76 of 77)	39.0 % (30 of 77)

1. Frataxin like

GAMGMSPDTA RRFDTEFAPR IARAIADLLN HRAHTDVVGY GGHGHPTQVR IVAPHAEHVR GYAHPLNLAL TWNTDEIERL MEADGAARFE RYLAALPRKL AAWENARGVD FGSRTQADAL VLLGGLDFEA

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	Frataxin like; potassium phosphate	[U-100% 1H]	0.6 mM
2	potassium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	150 mM
4	DTT	natural abundance	2 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
5	Frataxin like	[U-99% 15N]	0.7 mM
6	potassium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	150 mM
8	DTT	natural abundance	2 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
9	Frataxin like	[U-99% 13C; U-99% 15N]	0.7 mM
10	potassium phosphate	natural abundance	20 mM
11	sodium chloride	natural abundance	150 mM
12	DTT	natural abundance	2 mM

Sample #4

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
13	Frataxin like	[U-99% 15N]	0.7 mM
14	potassium phosphate	natural abundance	20 mM
15	sodium chloride	natural abundance	150 mM
16	DTT	natural abundance	2 mM

Sample #5

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
17	Frataxin like	[U-99% 13C; U-99% 15N]	0.7 mM
18	potassium phosphate	natural abundance	20 mM
19	sodium chloride	natural abundance	150 mM
20	DTT	natural abundance	2 mM

Sample #6

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
21	Frataxin like	[U-100% 1H]	0.6 mM
22	potassium phosphate	natural abundance	20 mM
23	sodium chloride	natural abundance	150 mM
24	DTT	natural abundance	2 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: -0.36 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: -0.36 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: 3 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: -0.17 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 15 models in PDB: 2MPE, Strand ID: A Detail

Release date

2013-08-13

Citation

¹H, ¹³C, ¹⁵N backbone and side chain NMR resonance assignments of BPSL1050 from Burkholderia pseudomallei
Gaudesi, D., Quilici, G., Musco, G.
Biomol. NMR Assign. (2014), 8, 181-184, PubMed 23616103 , DOI 10.1007/s12104-013-9479-1 , Abstract

Related entities 1. Frataxin like monomer, : 1 : 2 entities Detail

Experiments performed 19 experiments Detail

1 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	Frataxin like; potassium phosphate	[U-100% 1H]	0.6 mM
2	potassium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	150 mM
4	DTT	natural abundance	2 mM

2 2D 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	Frataxin like; potassium phosphate	[U-100% 1H]	0.6 mM
2	potassium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	150 mM
4	DTT	natural abundance	2 mM

3 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
21	Frataxin like	[U-100% 1H]	0.6 mM
22	potassium phosphate	natural abundance	20 mM
23	sodium chloride	natural abundance	150 mM
24	DTT	natural abundance	2 mM

4 2D 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
21	Frataxin like	[U-100% 1H]	0.6 mM
22	potassium phosphate	natural abundance	20 mM
23	sodium chloride	natural abundance	150 mM
24	DTT	natural abundance	2 mM

5 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
5	Frataxin like	[U-99% 15N]	0.7 mM
6	potassium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	150 mM
8	DTT	natural abundance	2 mM

6 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
13	Frataxin like	[U-99% 15N]	0.7 mM
14	potassium phosphate	natural abundance	20 mM
15	sodium chloride	natural abundance	150 mM
16	DTT	natural abundance	2 mM

7 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
17	Frataxin like	[U-99% 13C; U-99% 15N]	0.7 mM
18	potassium phosphate	natural abundance	20 mM
19	sodium chloride	natural abundance	150 mM
20	DTT	natural abundance	2 mM

8 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
17	Frataxin like	[U-99% 13C; U-99% 15N]	0.7 mM
18	potassium phosphate	natural abundance	20 mM
19	sodium chloride	natural abundance	150 mM
20	DTT	natural abundance	2 mM

9 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
9	Frataxin like	[U-99% 13C; U-99% 15N]	0.7 mM
10	potassium phosphate	natural abundance	20 mM
11	sodium chloride	natural abundance	150 mM
12	DTT	natural abundance	2 mM

10 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
9	Frataxin like	[U-99% 13C; U-99% 15N]	0.7 mM
10	potassium phosphate	natural abundance	20 mM
11	sodium chloride	natural abundance	150 mM
12	DTT	natural abundance	2 mM

11 3D HNCA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
9	Frataxin like	[U-99% 13C; U-99% 15N]	0.7 mM
10	potassium phosphate	natural abundance	20 mM
11	sodium chloride	natural abundance	150 mM
12	DTT	natural abundance	2 mM

12 3D H(CCO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
9	Frataxin like	[U-99% 13C; U-99% 15N]	0.7 mM
10	potassium phosphate	natural abundance	20 mM
11	sodium chloride	natural abundance	150 mM
12	DTT	natural abundance	2 mM

13 3D HNCO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
5	Frataxin like	[U-99% 15N]	0.7 mM
6	potassium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	150 mM
8	DTT	natural abundance	2 mM

14 3D HNHA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
5	Frataxin like	[U-99% 15N]	0.7 mM
6	potassium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	150 mM
8	DTT	natural abundance	2 mM

15 3D C(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
17	Frataxin like	[U-99% 13C; U-99% 15N]	0.7 mM
18	potassium phosphate	natural abundance	20 mM
19	sodium chloride	natural abundance	150 mM
20	DTT	natural abundance	2 mM

16 3D 1H-15N NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
9	Frataxin like	[U-99% 13C; U-99% 15N]	0.7 mM
10	potassium phosphate	natural abundance	20 mM
11	sodium chloride	natural abundance	150 mM
12	DTT	natural abundance	2 mM

17 3D 1H-13C NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
17	Frataxin like	[U-99% 13C; U-99% 15N]	0.7 mM
18	potassium phosphate	natural abundance	20 mM
19	sodium chloride	natural abundance	150 mM
20	DTT	natural abundance	2 mM

18 hbCBcgcdHD

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
17	Frataxin like	[U-99% 13C; U-99% 15N]	0.7 mM
18	potassium phosphate	natural abundance	20 mM
19	sodium chloride	natural abundance	150 mM
20	DTT	natural abundance	2 mM

19 3D HCCH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
17	Frataxin like	[U-99% 13C; U-99% 15N]	0.7 mM
18	potassium phosphate	natural abundance	20 mM
19	sodium chloride	natural abundance	150 mM
20	DTT	natural abundance	2 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_19042_2mpe.nef
Input source #2: Coordindates	2mpe.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--------50--------60--------70--------80--------90-------100
GAMGMSPDTARRFDTEFAPRIARAIADLLNHRAHTDVVGYGGHGHPTQVRIVAPHAEHVRGYAHPLNLALTWNTDEIERLMEADGAARFERYLAALPRKL
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GAMGMSPDTARRFDTEFAPRIARAIADLLNHRAHTDVVGYGGHGHPTQVRIVAPHAEHVRGYAHPLNLALTWNTDEIERLMEADGAARFERYLAALPRKL

-------110-------120-------130
AAWENARGVDFGSRTQADALVLLGGLDFEA
||||||||||||||||||||||||||||||
AAWENARGVDFGSRTQADALVLLGGLDFEA

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	130	0	0	100.0

Content subtype: combined_19042_2mpe.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1186		99.2 (chain: A, length: 130)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	2224 (1)	noe	99.2 (chain: A, length: 130)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	54 (1)	hbond	58.5 (chain: A, length: 130)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	144 (144)	.	78.5 (chain: A, length: 130)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_6	OK	48 (48)	.	36.9 (chain: A, length: 130)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 130, Sequence coverage: 99.2%
- Total number of assignments
  - ¹H chemical shifts: 700
  - ¹³C chemical shifts: 365
  - ¹⁵N chemical shifts: 121
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
9	THR	HG1	1.831
115	THR	HG1	4.716

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	737	698	94.7
¹³C chemical shifts	568	365	64.3
¹⁵N chemical shifts	145	121	83.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	266	260	97.7
¹³C chemical shifts	260	247	95.0
¹⁵N chemical shifts	124	120	96.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	471	438	93.0
¹³C chemical shifts	308	118	38.3
¹⁵N chemical shifts	21	1	4.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	80	76	95.0
¹³C chemical shifts	80	22	27.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	63	63	100.0
¹³C chemical shifts	61	0	0.0
¹⁵N chemical shifts	2	0	0.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 130, Sequence coverage: 99.2%
- Total number of restraints: 2222
- Weight of restraints: 1.0 (2222)
- Potential type of restraints: square-well-parabolic (2222)
- Range of distance target values: 1.43, 7.86 (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
- Saveframe: CNS/XPLOR_distance_constraints_4
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 130, Sequence coverage: 58.5%
  - Total number of restraints: 54
  - Weight of restraints: 1.0 (54)
  - Potential type of restraints: square-well-parabolic (54)
  - Range of distance target values: 2.21, 2.21 (Å)
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 130, Sequence coverage: 78.5%
- Total number of restraints: 144
- Total number of restraints per polymer type: 144
- Weight of restraints: 1.0 (144)
- Potential type of restraints: square-well-parabolic (144)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_6
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 130, Sequence coverage: 36.9%
- Total number of restraints: 48
- Potential type of restraints: undefined (48)
- Range of observed RDC values: 100.0, -100.0 (Hz)
- RDC restraints per residue

Keywords Burkolderia pseudomallei, Melioidosis, NMR resonance assignment, Unknown function, Vaccine

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Found 1 Document (0.628 seconds)

BMRB: 19042

Sample #1

Sample #2

Sample #3

Sample #4

Sample #5

Sample #6

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Frataxin like monomer, : 1 : 2 entities Detail

Experiments performed 19 experiments Detail

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NMR combined restraints 6 contents Detail