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BMRB: 17993

2LQ4

A coiled-coil scaffold for GPCR loop investigations

Authors

Assembly

EC2

Entity

1. EC2 (polymer, Thiol state: all free), 80 monomers, 9326.849 Da Detail

MQALEKELAQ NEWELQALEK ELAQLEKELQ AWNCICDIEN CSNMAPLYSD QALKKKLAQL KWKLQALKKK NAQLKKKLQA

Formula weight

9326.849 Da

Source organism

Escherichia coli

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 84.1 %, Completeness (bb): 97.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	84.1 % (855 of 1017)	78.3 % (425 of 543)	92.8 % (350 of 377)	82.5 % (80 of 97)
Backbone	97.7 % (467 of 478)	96.9 % (154 of 159)	98.8 % (237 of 240)	96.2 % (76 of 79)
Sidechain	74.5 % (461 of 619)	69.0 % (265 of 384)	88.5 % (192 of 217)	22.2 % (4 of 18)
Aromatic	18.2 % (8 of 44)	18.2 % (4 of 22)	21.1 % (4 of 19)	0.0 % (0 of 3)
Methyl	90.0 % (81 of 90)	91.1 % (41 of 45)	88.9 % (40 of 45)

1. EC2

MQALEKELAQ NEWELQALEK ELAQLEKELQ AWNCICDIEN CSNMAPLYSD QALKKKLAQL KWKLQALKKK NAQLKKKLQA

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	EC2	[U-100% 13C; U-100% 15N]		1.0 mM
2	Tris	natural abundance		50 mM

LACS Plot; CA

Referencing offset: -0.32 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: -0.32 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: 0.13 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: 0.3 ppm, Outliers: 1 Detail

Release date

2013-01-06

Citation

Structural Characterization of an LPA1 Second Extracellular Loop Mimetic with a Self-Assembling Coiled-Coil Folding Constraint
Young, J.K., Clayton, B.T., Kikonyogo, A., Pham, T.T., Parrill, A.L.
Int. J. Mol. Sci. (2013), 14, 2788-2807, PubMed 23434648 , DOI 10.3390/ijms14022788 , Abstract

Related entities 1. EC2, : 1 : 21 entities Detail

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	EC2	[U-100% 13C; U-100% 15N]		1.0 mM
2	Tris	natural abundance		50 mM

2 2D 1H-13C HSQC

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	EC2	[U-100% 13C; U-100% 15N]		1.0 mM
2	Tris	natural abundance		50 mM

3 3D HNCA

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	EC2	[U-100% 13C; U-100% 15N]		1.0 mM
2	Tris	natural abundance		50 mM

4 3D HN(CO)CA

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	EC2	[U-100% 13C; U-100% 15N]		1.0 mM
2	Tris	natural abundance		50 mM

5 3D HNCACB

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	EC2	[U-100% 13C; U-100% 15N]		1.0 mM
2	Tris	natural abundance		50 mM

6 3D HNCO

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	EC2	[U-100% 13C; U-100% 15N]		1.0 mM
2	Tris	natural abundance		50 mM

7 3D HCACO

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	EC2	[U-100% 13C; U-100% 15N]		1.0 mM
2	Tris	natural abundance		50 mM

8 3D H(CCO)NH

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	EC2	[U-100% 13C; U-100% 15N]		1.0 mM
2	Tris	natural abundance		50 mM

9 3D HCCH-TOCSY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	EC2	[U-100% 13C; U-100% 15N]		1.0 mM
2	Tris	natural abundance		50 mM

10 3D 1H-15N NOESY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	EC2	[U-100% 13C; U-100% 15N]		1.0 mM
2	Tris	natural abundance		50 mM

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_17993_2lq4.nef
Input source #2: Coordindates	2lq4.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): p vs Auth_asym_ID (model): p

Chain assignments

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

Content subtype: combined_17993_2lq4.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	832		100.0 (chain: p, length: 80)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	712 (1)	noe	91.2 (chain: p, length: 80)
2	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	46 (1)	hbond	33.8 (chain: p, length: 80)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: p, Chain length: 80, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 406
  - ¹³C chemical shifts: 348
  - ¹⁵N chemical shifts: 78
- Completeness of assignments
  - Entity_assemble_ID: p
- 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: p

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: p, Chain length: 80, Sequence coverage: 91.2%
- Total number of restraints: 712
- Weight of restraints: 1.0 (712)
- Potential type of restraints: square-well-parabolic (712)
- Range of distance target values: 2.1, 3.1 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: p
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_2
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: p, Chain length: 80, Sequence coverage: 33.8%
  - Total number of restraints: 46
  - Weight of restraints: 1.0 (46)
  - Potential type of restraints: square-well-parabolic (46)
  - Range of distance target values: 2.3, 3.25 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: p
  - Distance restraints on contact map

Keywords coiled coil, LPA1, NMR chemical shift assignments