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BMRB: 17651

2LD6

Solution Structure of Histidine Phosphotransfer Domain of CheA

Authors

Vu, A., Hamel, D.J., Zhou, H., Dahlquist, F.W.

Assembly

CheA

Entity

1. CheA (polymer), 133 monomers, 14931.85 Da Detail

MMEEYLGVFV DETKEYLQNL NDTLLELEKN PEDMELINEA FRALHTLKGM AGTMGFSSMA KLCHTLENIL DKARNSEIKI TSDLLDKIFA GVDMITRMVD KIVSEGSDDI GENIDVFSDT IKSFASSGKE KLE

Formula weight

14931.85 Da

Source organism

Thermotoga maritima

Exptl. method

Refine. method

DGSA-distance geometry simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.2 %, Completeness: 83.3 %, Completeness (bb): 84.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.3 % (1280 of 1537)	88.9 % (708 of 796)	73.4 % (441 of 601)	93.6 % (131 of 140)
Backbone	84.5 % (673 of 796)	97.8 % (267 of 273)	70.8 % (277 of 391)	97.7 % (129 of 132)
Sidechain	84.4 % (731 of 866)	84.3 % (441 of 523)	86.0 % (288 of 335)	25.0 % (2 of 8)
Aromatic	0.0 % (0 of 84)	0.0 % (0 of 42)	0.0 % (0 of 42)
Methyl	98.7 % (152 of 154)	97.4 % (75 of 77)	100.0 % (77 of 77)

1. CheA

MMEEYLGVFV DETKEYLQNL NDTLLELEKN PEDMELINEA FRALHTLKGM AGTMGFSSMA KLCHTLENIL DKARNSEIKI TSDLLDKIFA GVDMITRMVD KIVSEGSDDI GENIDVFSDT IKSFASSGKE KLE

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		90 %
2	D2O	[U-99% 2H]		10 %
3	P1	[U-99% 13C; U-99% 15N]		1 mM

LACS Plot; CA

Referencing offset: -0.18 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: -0.18 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: 0.03 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 26 models in PDB: 2LD6, Strand ID: A Detail

Release date

2011-10-11

Citation

The structure and dynamic properties of the complete histidine phosphotransfer domain of the chemotaxis specific histidine autokinase CheA from Thermotoga maritima
Vu, A., Hamel, D.J., Zhou, H., Dahlquist, F.W.
J. Biomol. NMR (2011), 51, 49-55, PubMed 21947914 , DOI 10.1007/s10858-011-9540-2 , Abstract

Related entities 1. CheA, : 1 : 1 : 8 entities Detail

Experiments performed 8 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		90 %
2	D2O	[U-99% 2H]		10 %
3	P1	[U-99% 13C; U-99% 15N]		1 mM

2 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		90 %
2	D2O	[U-99% 2H]		10 %
3	P1	[U-99% 13C; U-99% 15N]		1 mM

3 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		90 %
2	D2O	[U-99% 2H]		10 %
3	P1	[U-99% 13C; U-99% 15N]		1 mM

4 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		90 %
2	D2O	[U-99% 2H]		10 %
3	P1	[U-99% 13C; U-99% 15N]		1 mM

5 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		90 %
2	D2O	[U-99% 2H]		10 %
3	P1	[U-99% 13C; U-99% 15N]		1 mM

6 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		90 %
2	D2O	[U-99% 2H]		10 %
3	P1	[U-99% 13C; U-99% 15N]		1 mM

7 4D 15N,13C NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		90 %
2	D2O	[U-99% 2H]		10 %
3	P1	[U-99% 13C; U-99% 15N]		1 mM

8 4D 13C,13C NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		90 %
2	D2O	[U-99% 2H]		10 %
3	P1	[U-99% 13C; U-99% 15N]		1 mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17651_2ld6.nef
Input source #2: Coordindates	2ld6.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
MMEEYLGVFVDETKEYLQNLNDTLLELEKNPEDMELINEAFRALHTLKGMAGTMGFSSMAKLCHTLENILDKARNSEIKITSDLLDKIFAGVDMITRMVD
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MMEEYLGVFVDETKEYLQNLNDTLLELEKNPEDMELINEAFRALHTLKGMAGTMGFSSMAKLCHTLENILDKARNSEIKITSDLLDKIFAGVDMITRMVD

-------110-------120-------130---------
KIVSEGSDDIGENIDVFSDTIKSFASSGKEKLEHHHHHH
|||||||||||||||||||||||||||||||||||||||
KIVSEGSDDIGENIDVFSDTIKSFASSGKEKLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	139	0	0	100.0

Content subtype: combined_17651_2ld6.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1313		95.0 (chain: A, length: 139)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	4438 (1)	noe	94.2 (chain: A, length: 139)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	140 (1)	hbond	64.7 (chain: A, length: 139)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	85 (85)	.	64.7 (chain: A, length: 139)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 139, Sequence coverage: 95.0%
- Total number of assignments
  - ¹H chemical shifts: 763
  - ¹³C chemical shifts: 420
  - ¹⁵N chemical shifts: 130
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- 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: 139, Sequence coverage: 94.2%
- Total number of restraints: 4438
- Weight of restraints: 1.0 (4438)
- Potential type of restraints: square-well-parabolic (4438)
- Range of distance target values: 2.5, 3.5 (Å)
- Histogram of 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: 139, Sequence coverage: 64.7%
  - Total number of restraints: 140
  - Weight of restraints: 1.0 (140)
  - Potential type of restraints: square-well-parabolic (140)
  - Range of distance target values: 2.0, 3.0 (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_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 139, Sequence coverage: 64.7%
- Total number of restraints: 85
- Total number of restraints per polymer type: 85
- Weight of restraints: 1.0 (85)
- Potential type of restraints: square-well-parabolic (85)
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords P1/Protein, TmP1