BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	90.0 % (1179 of 1310)	90.7 % (621 of 685)	89.0 % (451 of 507)	90.7 % (107 of 118)
Backbone	90.9 % (602 of 662)	90.7 % (206 of 227)	90.9 % (298 of 328)	91.6 % (98 of 107)
Sidechain	89.9 % (676 of 752)	90.6 % (415 of 458)	89.0 % (252 of 283)	81.8 % (9 of 11)
Aromatic	86.4 % (102 of 118)	86.4 % (51 of 59)	86.2 % (50 of 58)	100.0 % (1 of 1)
Methyl	96.1 % (98 of 102)	96.1 % (49 of 51)	96.1 % (49 of 51)

1. Q4DY78

GSAMGHMVKI SHEDTQRIKT AFLSYAQGQD KVTEAMIDQL ICGAFPGLSW EQLQEKKKGR AAANGYDRSA FFSLVASDEQ YVRFIAQHFP CAPEEEKPPE IDALELKTQK GF

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details Unlabeled, 0.4 mM, PBS buffer, pH 7.4, added 10 mM DTT

#	Name	Isotope labeling	Concentration
1	Q4DY78	natural abundance	0.4 mM
2	Na2HPO4	natural abundance	10 mM
3	KH2PO4	natural abundance	1.8 mM
4	NaCl	natural abundance	140 mM
5	KCl	natural abundance	2.7 mM
6	DTT	natural abundance	10 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 15N labeled in PBS buffer, pH 7.4, added 10 mM DTT

#	Name	Isotope labeling	Concentration
7	Q4DY78	[U-15N]	0.3 mM
8	Na2HPO4	natural abundance	10 mM
9	KH2PO4	natural abundance	1.8 mM
10	NaCl	natural abundance	140 mM
11	KCl	natural abundance	2.7 mM
12	DTT	natural abundance	10 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C, 15N double-labeled, 0.8 mM, in PBS buffer, pH 7.4, added 10 mM DTT

#	Name	Isotope labeling	Concentration
13	Q4DY78	[U-100% 13C; U-100% 15N]	0.8 mM
14	Na2HPO4	natural abundance	10 mM
15	KH2PO4	natural abundance	1.8 mM
16	NaCl	natural abundance	140 mM
17	KCl	natural abundance	2.7 mM
18	DTT	natural abundance	10 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: -0.59 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: -0.59 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: 0.03 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: -0.67 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 5KGQ, Strand ID: A Detail

Release date

2016-07-11

Citation

Chemical shift assignments and secondary structure prediction for Q4DY78, a conserved kinetoplastid-specific protein from Trypanosoma cruzi
D'Andrea, E.D., Diehl, A., Schmieder, P., Oschkinat, H., Pires, J.R.
Biomol. NMR Assign. (2016), 10, 325-328, PubMed 27356988 , DOI 10.1007/s12104-016-9693-8 , Abstract

Related entities 1. Q4DY78 monomer, : 2 : 1 entities Detail

Experiments performed 13 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance III - 800 MHz TXI 5 mm triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 15N labeled in PBS buffer, pH 7.4, added 10 mM DTT

#	Name	Isotope labeling	Concentration
7	Q4DY78	[U-15N]	0.3 mM
8	Na2HPO4	natural abundance	10 mM
9	KH2PO4	natural abundance	1.8 mM
10	NaCl	natural abundance	140 mM
11	KCl	natural abundance	2.7 mM
12	DTT	natural abundance	10 mM

2 2D 1H-13C HSQC

Instrument

Bruker Avance III - 600 MHz TXI 5 mm triple resonance cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C, 15N double-labeled, 0.8 mM, in PBS buffer, pH 7.4, added 10 mM DTT

#	Name	Isotope labeling	Concentration
13	Q4DY78	[U-100% 13C; U-100% 15N]	0.8 mM
14	Na2HPO4	natural abundance	10 mM
15	KH2PO4	natural abundance	1.8 mM
16	NaCl	natural abundance	140 mM
17	KCl	natural abundance	2.7 mM
18	DTT	natural abundance	10 mM

3 2D 1H-1H TOCSY

Instrument

Bruker Avance III - 800 MHz TXI 5 mm triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details Unlabeled, 0.4 mM, PBS buffer, pH 7.4, added 10 mM DTT

#	Name	Isotope labeling	Concentration
1	Q4DY78	natural abundance	0.4 mM
2	Na2HPO4	natural abundance	10 mM
3	KH2PO4	natural abundance	1.8 mM
4	NaCl	natural abundance	140 mM
5	KCl	natural abundance	2.7 mM
6	DTT	natural abundance	10 mM

4 2D 1H-1H NOESY

Instrument

Bruker Avance III - 800 MHz TXI 5 mm triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details Unlabeled, 0.4 mM, PBS buffer, pH 7.4, added 10 mM DTT

#	Name	Isotope labeling	Concentration
1	Q4DY78	natural abundance	0.4 mM
2	Na2HPO4	natural abundance	10 mM
3	KH2PO4	natural abundance	1.8 mM
4	NaCl	natural abundance	140 mM
5	KCl	natural abundance	2.7 mM
6	DTT	natural abundance	10 mM

5 3D CBCA(CO)NH

Instrument

Bruker Avance III - 600 MHz TXI 5 mm triple resonance cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C, 15N double-labeled, 0.8 mM, in PBS buffer, pH 7.4, added 10 mM DTT

#	Name	Isotope labeling	Concentration
13	Q4DY78	[U-100% 13C; U-100% 15N]	0.8 mM
14	Na2HPO4	natural abundance	10 mM
15	KH2PO4	natural abundance	1.8 mM
16	NaCl	natural abundance	140 mM
17	KCl	natural abundance	2.7 mM
18	DTT	natural abundance	10 mM

6 3D HNCACB

Instrument

Bruker Avance III - 600 MHz TXI 5 mm triple resonance cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C, 15N double-labeled, 0.8 mM, in PBS buffer, pH 7.4, added 10 mM DTT

#	Name	Isotope labeling	Concentration
13	Q4DY78	[U-100% 13C; U-100% 15N]	0.8 mM
14	Na2HPO4	natural abundance	10 mM
15	KH2PO4	natural abundance	1.8 mM
16	NaCl	natural abundance	140 mM
17	KCl	natural abundance	2.7 mM
18	DTT	natural abundance	10 mM

7 3D HBHA(CO)NH

Instrument

Bruker Avance III - 800 MHz TXI 5 mm triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 15N labeled in PBS buffer, pH 7.4, added 10 mM DTT

#	Name	Isotope labeling	Concentration
7	Q4DY78	[U-15N]	0.3 mM
8	Na2HPO4	natural abundance	10 mM
9	KH2PO4	natural abundance	1.8 mM
10	NaCl	natural abundance	140 mM
11	KCl	natural abundance	2.7 mM
12	DTT	natural abundance	10 mM

8 3D 1H-15N TOCSY

Instrument

Bruker Avance III - 800 MHz TXI 5 mm triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 15N labeled in PBS buffer, pH 7.4, added 10 mM DTT

#	Name	Isotope labeling	Concentration
7	Q4DY78	[U-15N]	0.3 mM
8	Na2HPO4	natural abundance	10 mM
9	KH2PO4	natural abundance	1.8 mM
10	NaCl	natural abundance	140 mM
11	KCl	natural abundance	2.7 mM
12	DTT	natural abundance	10 mM

9 3D HCCH-COSY

Instrument

Bruker Avance III - 800 MHz TXI 5 mm triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C, 15N double-labeled, 0.8 mM, in PBS buffer, pH 7.4, added 10 mM DTT

#	Name	Isotope labeling	Concentration
13	Q4DY78	[U-100% 13C; U-100% 15N]	0.8 mM
14	Na2HPO4	natural abundance	10 mM
15	KH2PO4	natural abundance	1.8 mM
16	NaCl	natural abundance	140 mM
17	KCl	natural abundance	2.7 mM
18	DTT	natural abundance	10 mM

10 3D HCCH-TOCSY

Instrument

Bruker Avance III - 800 MHz TXI 5 mm triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C, 15N double-labeled, 0.8 mM, in PBS buffer, pH 7.4, added 10 mM DTT

#	Name	Isotope labeling	Concentration
13	Q4DY78	[U-100% 13C; U-100% 15N]	0.8 mM
14	Na2HPO4	natural abundance	10 mM
15	KH2PO4	natural abundance	1.8 mM
16	NaCl	natural abundance	140 mM
17	KCl	natural abundance	2.7 mM
18	DTT	natural abundance	10 mM

11 3D HNCO

Instrument

Bruker Avance III - 800 MHz TXI 5 mm triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C, 15N double-labeled, 0.8 mM, in PBS buffer, pH 7.4, added 10 mM DTT

#	Name	Isotope labeling	Concentration
13	Q4DY78	[U-100% 13C; U-100% 15N]	0.8 mM
14	Na2HPO4	natural abundance	10 mM
15	KH2PO4	natural abundance	1.8 mM
16	NaCl	natural abundance	140 mM
17	KCl	natural abundance	2.7 mM
18	DTT	natural abundance	10 mM

12 3D 1H-15N NOESY

Instrument

Bruker Avance III - 600 MHz TXI 5 mm triple resonance cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 15N labeled in PBS buffer, pH 7.4, added 10 mM DTT

#	Name	Isotope labeling	Concentration
7	Q4DY78	[U-15N]	0.3 mM
8	Na2HPO4	natural abundance	10 mM
9	KH2PO4	natural abundance	1.8 mM
10	NaCl	natural abundance	140 mM
11	KCl	natural abundance	2.7 mM
12	DTT	natural abundance	10 mM

13 3D 1H-13C NOESY

Instrument

Bruker Avance III - 600 MHz TXI 5 mm triple resonance cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C, 15N double-labeled, 0.8 mM, in PBS buffer, pH 7.4, added 10 mM DTT

#	Name	Isotope labeling	Concentration
13	Q4DY78	[U-100% 13C; U-100% 15N]	0.8 mM
14	Na2HPO4	natural abundance	10 mM
15	KH2PO4	natural abundance	1.8 mM
16	NaCl	natural abundance	140 mM
17	KCl	natural abundance	2.7 mM
18	DTT	natural abundance	10 mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_26025_5kgq.nef
Input source #2: Coordindates	5kgq.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
GSAMGHMVKISHEDTQRIKTAFLSYAQGQDKVTEAMIDQLICGAFPGLSWEQLQEKKKGRAAANGYDRSAFFSLVASDEQYVRFIAQHFPCAPEEEKPPE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSAMGHMVKISHEDTQRIKTAFLSYAQGQDKVTEAMIDQLICGAFPGLSWEQLQEKKKGRAAANGYDRSAFFSLVASDEQYVRFIAQHFPCAPEEEKPPE

-------110--
IDALELKTQKGF
||||||||||||
IDALELKTQKGF

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	112	0	0	100.0

Content subtype: combined_26025_5kgq.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1175		93.8 (chain: A, length: 112)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	2643 (1)	noe	92.9 (chain: A, length: 112)
2	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	66 (1)	hbond	47.3 (chain: A, length: 112)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	144 (144)	.	72.3 (chain: A, length: 112)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 112, Sequence coverage: 93.8%
- Total number of assignments
  - ¹H chemical shifts: 618
  - ¹³C chemical shifts: 451
  - ¹⁵N chemical shifts: 106
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
16	GLN	CD	180.676
27	GLN	CD	180.116
29	GLN	CD	180.951
39	GLN	CD	180.366
52	GLN	CD	180.266
64	ASN	CG	178.388
66	TYR	HH	9.375
80	GLN	CD	180.705

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	685	617	90.1
¹³C chemical shifts	507	444	87.6
¹⁵N chemical shifts	122	106	86.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	227	206	90.7
¹³C chemical shifts	224	197	87.9
¹⁵N chemical shifts	107	97	90.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	458	411	89.7
¹³C chemical shifts	283	247	87.3
¹⁵N chemical shifts	15	9	60.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	54	50	92.6
¹³C chemical shifts	54	50	92.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	59	51	86.4
¹³C chemical shifts	58	50	86.2
¹⁵N chemical shifts	1	1	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 112, Sequence coverage: 92.9%
- Total number of restraints: 2640
- Weight of restraints: 1.0 (2640)
- Potential type of restraints: lower-bound-parabolic (4), square-well-parabolic (2636)
- Range of distance target values: 0.0, 25.48 (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_2
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 112, Sequence coverage: 47.3%
  - Total number of restraints: 66
  - Weight of restraints: 1.0 (66)
  - Potential type of restraints: square-well-parabolic (66)
  - Range of distance target values: 2.05, 3.05 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 112, Sequence coverage: 72.3%
- 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

Keywords Hypothetical protein, Kinetoplastids, NMR Assignments, Neglected diseases, Q4DY78, Trypanosoma cruzi

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Found 1 Document (0.74 seconds)

BMRB: 26025

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Q4DY78 monomer, : 2 : 1 entities Detail

Experiments performed 13 experiments Detail

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NMR combined restraints 5 contents Detail