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Found 1 Document (0.543 seconds)

BMRB: 30494

6E4J

NMR Data for Solution NMR Structures of Protein PF2048.1

Authors

Daigham, N.S., Liu, G., Swapna, G.V.T., Cole, C., Valafar, H., Montelione, G.T.

Assembly

Uncharacterized protein PF2048.1

Entity

1. Uncharacterized protein PF2048.1 (polymer, Thiol state: not present), 80 monomers, 9292.535 Da Detail

MAHHHHHHGS VVKEKLEKAL IEVRPYVEYY NELKALVSKI SSSVNDLEEA IVVLREEEKK ASEPFKTDIR ILLDFLESKP

Formula weight

9292.535 Da

Source organism

Pyrococcus furiosus COM1

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 90.0 %, Completeness: 79.9 %, Completeness (bb): 74.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	79.9 % (776 of 971)	86.4 % (438 of 507)	69.9 % (269 of 385)	87.3 % (69 of 79)
Backbone	74.3 % (352 of 474)	86.1 % (136 of 158)	62.3 % (149 of 239)	87.0 % (67 of 77)
Sidechain	85.8 % (494 of 576)	86.5 % (302 of 349)	84.4 % (190 of 225)	100.0 % (2 of 2)
Aromatic	50.0 % (34 of 68)	64.7 % (22 of 34)	35.3 % (12 of 34)
Methyl	98.0 % (98 of 100)	98.0 % (49 of 50)	98.0 % (49 of 50)

1. entity 1

MAHHHHHHGS VVKEKLEKAL IEVRPYVEYY NELKALVSKI SSSVNDLEEA IVVLREEEKK ASEPFKTDIR ILLDFLESKP

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.8 mM [U-100% 13C; U-100% 15N] PF2048.1, 20 mM MES, 100 mM sodium chloride, 5 na Calcium chloride, 0.02 % sodium azide, 10 % DSS, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	PF2048.1	[U-100% 13C; U-100% 15N]	0.8 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	Calcium chloride	natural abundance	5 na
5	sodium azide	natural abundance	0.02 %
6	DSS	natural abundance	10 %

LACS Plot; CA

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

Referencing offset: -0.52 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: -0.52 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: -0.04 ppm, Outliers: 1 Detail

Release date

2018-08-07

Citation

REDCRAFT: A Computational Platform Using Residual Dipolar Coupling NMR Data for Determining Structures of Perdeuterated Proteins Without NOEs
Cole, C., Daigham, N.S., Liu, G., Montelione, G.T., Valafar, H.

Related entities 1. Uncharacterized protein PF2048.1, : 1 : 1 : 29 entities Detail

Experiments performed 13 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.8 mM [U-100% 13C; U-100% 15N] PF2048.1, 20 mM MES, 100 mM sodium chloride, 5 na Calcium chloride, 0.02 % sodium azide, 10 % DSS, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	PF2048.1	[U-100% 13C; U-100% 15N]	0.8 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	Calcium chloride	natural abundance	5 na
5	sodium azide	natural abundance	0.02 %
6	DSS	natural abundance	10 %

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PF2048.1	[U-100% 13C; U-100% 15N]	0.8 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	Calcium chloride	natural abundance	5 na
5	sodium azide	natural abundance	0.02 %
6	DSS	natural abundance	10 %

3 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PF2048.1	[U-100% 13C; U-100% 15N]	0.8 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	Calcium chloride	natural abundance	5 na
5	sodium azide	natural abundance	0.02 %
6	DSS	natural abundance	10 %

4 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PF2048.1	[U-100% 13C; U-100% 15N]	0.8 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	Calcium chloride	natural abundance	5 na
5	sodium azide	natural abundance	0.02 %
6	DSS	natural abundance	10 %

5 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PF2048.1	[U-100% 13C; U-100% 15N]	0.8 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	Calcium chloride	natural abundance	5 na
5	sodium azide	natural abundance	0.02 %
6	DSS	natural abundance	10 %

6 3D HN(CO)CA

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PF2048.1	[U-100% 13C; U-100% 15N]	0.8 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	Calcium chloride	natural abundance	5 na
5	sodium azide	natural abundance	0.02 %
6	DSS	natural abundance	10 %

7 3D HNCA

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PF2048.1	[U-100% 13C; U-100% 15N]	0.8 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	Calcium chloride	natural abundance	5 na
5	sodium azide	natural abundance	0.02 %
6	DSS	natural abundance	10 %

8 3D HN(CA)CO

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PF2048.1	[U-100% 13C; U-100% 15N]	0.8 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	Calcium chloride	natural abundance	5 na
5	sodium azide	natural abundance	0.02 %
6	DSS	natural abundance	10 %

9 3D HNCO

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PF2048.1	[U-100% 13C; U-100% 15N]	0.8 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	Calcium chloride	natural abundance	5 na
5	sodium azide	natural abundance	0.02 %
6	DSS	natural abundance	10 %

10 3D HBHA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PF2048.1	[U-100% 13C; U-100% 15N]	0.8 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	Calcium chloride	natural abundance	5 na
5	sodium azide	natural abundance	0.02 %
6	DSS	natural abundance	10 %

11 3D CCH-TOSCY

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PF2048.1	[U-100% 13C; U-100% 15N]	0.8 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	Calcium chloride	natural abundance	5 na
5	sodium azide	natural abundance	0.02 %
6	DSS	natural abundance	10 %

12 3D N15-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PF2048.1	[U-100% 13C; U-100% 15N]	0.8 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	Calcium chloride	natural abundance	5 na
5	sodium azide	natural abundance	0.02 %
6	DSS	natural abundance	10 %

13 3D simultaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY

Instrument

Bruker Avance - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PF2048.1	[U-100% 13C; U-100% 15N]	0.8 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	Calcium chloride	natural abundance	5 na
5	sodium azide	natural abundance	0.02 %
6	DSS	natural abundance	10 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30494_6e4j.nef
Input source #2: Coordindates	6e4j.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--
MAHHHHHHGSVVKEKLEKALIEVRPYVEYYNELKALVSKISSSVNDLEEAIVVLREEEKKASEPFKTDIRILLDFLESKP
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MAHHHHHHGSVVKEKLEKALIEVRPYVEYYNELKALVSKISSSVNDLEEAIVVLREEEKKASEPFKTDIRILLDFLESKP
--------10--------20--------30--------40--------50--------60--------70--------80

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	80	0	0	100.0

Content subtype: combined_30494_6e4j.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	783		90.0 (chain: A, length: 80)
1	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	3207 (1)	noe	90.0 (chain: A, length: 80)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	70 (1)	hbond	66.2 (chain: A, length: 80)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	132 (132)	.	90.0 (chain: A, length: 80)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 80, Sequence coverage: 90.0%
- Total number of assignments
  - ¹H chemical shifts: 450
  - ¹³C chemical shifts: 263
  - ¹⁵N chemical shifts: 70
- 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	507	450	88.8
¹³C chemical shifts	385	263	68.3
¹⁵N chemical shifts	82	70	85.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	158	140	88.6
¹³C chemical shifts	160	72	45.0
¹⁵N chemical shifts	77	67	87.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	349	310	88.8
¹³C chemical shifts	225	191	84.9
¹⁵N chemical shifts	5	3	60.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	51	49	96.1
¹³C chemical shifts	51	49	96.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	34	22	64.7
¹³C chemical shifts	34	12	35.3

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_4
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 80, Sequence coverage: 90.0%
- Total number of restraints: 3207
- Weight of restraints: 1.0 (3207)
- Potential type of restraints: square-well-parabolic (3207)
- Range of distance target values: 2.25, 4.36 (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_3
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 80, Sequence coverage: 66.2%
  - Total number of restraints: 70
  - Weight of restraints: 1.0 (70)
  - Potential type of restraints: square-well-parabolic (70)
  - Range of distance target values: 2.12, 3.2 (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_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 80, Sequence coverage: 90.0%
- Total number of restraints: 132
- Total number of restraints per polymer type: 132
- Weight of restraints: 1.0 (132)
- Potential type of restraints: square-well-parabolic (132)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords UNKNOWN FUNCTION

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Found 1 Document (0.543 seconds)

BMRB: 30494

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Uncharacterized protein PF2048.1, : 1 : 1 : 29 entities Detail

Experiments performed 13 experiments Detail

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NMR combined restraints 5 contents Detail