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BMRB: 15465

2JV2

SOLUTION STRUCTURE OF THE N-TERMINAL DOMAIN OF PH1500

Authors

Varnay, I., Truffault, V., Coles, M.

Assembly

Ph1500N

Entity

1. Ph1500N (polymer, Thiol state: not present), 83 monomers, 9429.060 Da Detail

HHHHHHMEGV IMSELKLKPL PKVELPPDFV DVIRIKLQGK TVRTGDVIGI SILGKEVKFK VVQAYPSPLR VEDRTKITLV THP

Formula weight

9429.06 Da

Source organism

Pyrococcus horikoshii

Exptl. method

Refine. method

SIMULATED ANNEALING

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 89.2 %, Completeness: 87.0 %, Completeness (bb): 84.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	87.0 % (880 of 1011)	87.9 % (465 of 529)	85.6 % (346 of 404)	88.5 % (69 of 78)
Backbone	84.9 % (411 of 484)	86.0 % (141 of 164)	83.2 % (203 of 244)	88.2 % (67 of 76)
Sidechain	88.6 % (536 of 605)	88.8 % (324 of 365)	88.2 % (210 of 238)	100.0 % (2 of 2)
Aromatic	50.0 % (28 of 56)	50.0 % (14 of 28)	50.0 % (14 of 28)
Methyl	96.6 % (112 of 116)	96.6 % (56 of 58)	96.6 % (56 of 58)

1. HYPOTHETICAL PROTEIN PH1500

HHHHHHMEGV IMSELKLKPL PKVELPPDFV DVIRIKLQGK TVRTGDVIGI SILGKEVKFK VVQAYPSPLR VEDRTKITLV THP

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	HYPOTHETICAL PROTEIN PH1500	natural abundance		1 mM
2	PHOSPHATE BUFFER	natural abundance		50 mM
3	sodium chloride	natural abundance		50 mM
4	H2O	natural abundance		90 %
5	D2O			10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
6	HYPOTHETICAL PROTEIN PH1500	[U-100% 15N]		1 mM
7	PHOSPHATE BUFFER	natural abundance		50 mM
8	sodium chloride	natural abundance		50 mM
9	H2O	natural abundance		90 %
10	D2O			10 %

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
11	HYPOTHETICAL PROTEIN PH1500	[U-100% 13C; U-100% 15N]		1 mM
12	PHOSPHATE BUFFER	natural abundance		50 mM
13	sodium chloride	natural abundance		50 mM
14	H2O	natural abundance		90 %
15	D2O			10 %

LACS Plot; CA

Referencing offset: 0.33 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: 0.33 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: 0.06 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: 0.71 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 22 models in PDB: 2JV2, Strand ID: A Detail

Release date

2009-10-11

Citation

The Solution Structure of Ph1500-N
Varnay, I., Djuranovic, S., Truffault, V., Lupas, A., Kessler, H., Coles, M.

Related entities 1. Ph1500N, : 1 : 2 : 6 entities Detail

Experiments performed 10 experiments Detail

1 2D NOESY

Instrument

Bruker DMX - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	HYPOTHETICAL PROTEIN PH1500	natural abundance		1 mM
2	PHOSPHATE BUFFER	natural abundance		50 mM
3	sodium chloride	natural abundance		50 mM
4	H2O	natural abundance		90 %
5	D2O			10 %

2 3D_15N-SEPARATED_ NOESY

Instrument

Bruker DMX - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
6	HYPOTHETICAL PROTEIN PH1500	[U-100% 15N]		1 mM
7	PHOSPHATE BUFFER	natural abundance		50 mM
8	sodium chloride	natural abundance		50 mM
9	H2O	natural abundance		90 %
10	D2O			10 %

3 HNHA

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
6	HYPOTHETICAL PROTEIN PH1500	[U-100% 15N]		1 mM
7	PHOSPHATE BUFFER	natural abundance		50 mM
8	sodium chloride	natural abundance		50 mM
9	H2O	natural abundance		90 %
10	D2O			10 %

4 HNHB

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
6	HYPOTHETICAL PROTEIN PH1500	[U-100% 15N]		1 mM
7	PHOSPHATE BUFFER	natural abundance		50 mM
8	sodium chloride	natural abundance		50 mM
9	H2O	natural abundance		90 %
10	D2O			10 %

5 CNH-NOESY

Instrument

Bruker DMX - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
11	HYPOTHETICAL PROTEIN PH1500	[U-100% 13C; U-100% 15N]		1 mM
12	PHOSPHATE BUFFER	natural abundance		50 mM
13	sodium chloride	natural abundance		50 mM
14	H2O	natural abundance		90 %
15	D2O			10 %

6 3D_13C-SEPARATED_NOESY

Instrument

Bruker DMX - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
11	HYPOTHETICAL PROTEIN PH1500	[U-100% 13C; U-100% 15N]		1 mM
12	PHOSPHATE BUFFER	natural abundance		50 mM
13	sodium chloride	natural abundance		50 mM
14	H2O	natural abundance		90 %
15	D2O			10 %

7 3D CBCA(CO)NH

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
11	HYPOTHETICAL PROTEIN PH1500	[U-100% 13C; U-100% 15N]		1 mM
12	PHOSPHATE BUFFER	natural abundance		50 mM
13	sodium chloride	natural abundance		50 mM
14	H2O	natural abundance		90 %
15	D2O			10 %

8 3D HNCACB

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
11	HYPOTHETICAL PROTEIN PH1500	[U-100% 13C; U-100% 15N]		1 mM
12	PHOSPHATE BUFFER	natural abundance		50 mM
13	sodium chloride	natural abundance		50 mM
14	H2O	natural abundance		90 %
15	D2O			10 %

9 3D HNCO

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
11	HYPOTHETICAL PROTEIN PH1500	[U-100% 13C; U-100% 15N]		1 mM
12	PHOSPHATE BUFFER	natural abundance		50 mM
13	sodium chloride	natural abundance		50 mM
14	H2O	natural abundance		90 %
15	D2O			10 %

10 3D HCCH-TOCSY

Instrument

Bruker DMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
11	HYPOTHETICAL PROTEIN PH1500	[U-100% 13C; U-100% 15N]		1 mM
12	PHOSPHATE BUFFER	natural abundance		50 mM
13	sodium chloride	natural abundance		50 mM
14	H2O	natural abundance		90 %
15	D2O			10 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15465_2jv2.nef
Input source #2: Coordindates	2jv2.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---
HHHHHHMEGVIMSELKLKPLPKVELPPDFVDVIRIKLQGKTVRTGDVIGISILGKEVKFKVVQAYPSPLRVEDRTKITLVTHP
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HHHHHHMEGVIMSELKLKPLPKVELPPDFVDVIRIKLQGKTVRTGDVIGISILGKEVKFKVVQAYPSPLRVEDRTKITLVTHP

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	83	0	0	100.0

Content subtype: combined_15465_2jv2.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	886		89.2 (chain: A, length: 83)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	958 (1)	noe	88.0 (chain: A, length: 83)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	34 (1)	hbond	48.2 (chain: A, length: 83)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	186 (186)	.	90.4 (chain: A, length: 83)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 83, Sequence coverage: 89.2%
- Total number of assignments
  - ¹H chemical shifts: 471
  - ¹³C chemical shifts: 345
  - 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

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 83, Sequence coverage: 88.0%
- Total number of restraints: 955
- Weight of restraints: 1.0 (955)
- Potential type of restraints: square-well-parabolic (955)
- Range of distance target values: 1.35, 7.3 (Å)
- Histogram of 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: 83, Sequence coverage: 48.2%
  - Total number of restraints: 34
  - Weight of restraints: 1.0 (34)
  - Potential type of restraints: square-well-parabolic (34)
  - Range of distance target values: 2.2, 2.2 (Å)
  - 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: 83, Sequence coverage: 90.4%
- Total number of restraints: 186
- Total number of restraints per polymer type: 186
- Weight of restraints: 1.0 (186)
- Potential type of restraints: square-well-parabolic (186)
- Plot of Phi-Psi angle restraints
- Plot of Chi1-Chi2 angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords AAA ATPASE NC-DOMAIN-LIKE