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BMRB: 18227

2LOW

Solution structure of AR55 in 50% HFIP

Authors

Langelaan, D.N., Rainey, J.K.

Assembly

AR55

Entity

1. AR55 (polymer, Thiol state: all free), 64 monomers, 7296.025 Da Detail

MEEGGDFDNY YGADNQSECE YTDWKSSGAL IPAIYMLVFL LGTTGNGLVL WTVFRKKGHH HHHH

Formula weight

7296.025 Da

Source organism

Exptl. method

Refine. method

simulated annealing, torsion angle dynamics

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 90.9 %, Completeness (bb): 97.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	90.9 % (672 of 739)	88.3 % (333 of 377)	92.5 % (271 of 293)	98.6 % (68 of 69)
Backbone	97.4 % (372 of 382)	93.3 % (126 of 135)	100.0 % (184 of 184)	98.4 % (62 of 63)
Sidechain	86.2 % (356 of 413)	85.5 % (207 of 242)	86.7 % (143 of 165)	100.0 % (6 of 6)
Aromatic	67.3 % (74 of 110)	74.5 % (41 of 55)	58.5 % (31 of 53)	100.0 % (2 of 2)
Methyl	100.0 % (58 of 58)	100.0 % (29 of 29)	100.0 % (29 of 29)

1. AR55

MEEGGDFDNY YGADNQSECE YTDWKSSGAL IPAIYMLVFL LGTTGNGLVL WTVFRKKGHH HHHH

Show sample condition

Sample

Solvent system 50% Hexafluoroisopropanol/40% H2O /10% D2O, Temperature 310 K, Details AR55 in a 50% HFIP/50% water solution

#	Name	Isotope labeling	Type	Concentration
1	AR55	[U-99% 13C; U-99% 15N]		0.9 mM
2	hexafluoroisopropanol	[U-99% 2H]		50 %
3	DSS	natural abundance		1 mM
4	DTT	[U-99% 2H]		5 mM
5	H2O	natural abundance		40 %
6	D2O	[U-99% 2H]		10 %

Protein Blocks Logo

Calculated from 40 models in PDB: 2LOW, Strand ID: A Detail

Release date

2012-01-31

Citation

Preserved Transmembrane Segment Topology, Structure, and Dynamics in Disparate Micellar Environments
Langelaan, D.N., Pandey, A., Sarker, M., Rainey, J.K.
J. Phys. Chem. Lett. (2017), 8, 2381-2386, PubMed 28492329 , DOI 10.1021/acs.jpclett.7b00867 , Abstract

Related entities 1. AR55, : 1 : 3 : 3 : 33 entities Detail

Interaction partners 1. AR55, : 2 interactors Detail

More details for 2 interactors identified by 1 citations

Experiments performed 13 experiments Detail

1 2D 1H-13C HSQC/HMQC

Instrument

Bruker Avance III - 700 MHz IMB

Sample

State isotropic, Solvent system 50% Hexafluoroisopropanol/40% H2O /10% D2O, Temperature 310 K, Details AR55 in a 50% HFIP/50% water solution

#	Name	Isotope labeling	Type	Concentration
1	AR55	[U-99% 13C; U-99% 15N]		0.9 mM
2	hexafluoroisopropanol	[U-99% 2H]		50 %
3	DSS	natural abundance		1 mM
4	DTT	[U-99% 2H]		5 mM
5	H2O	natural abundance		40 %
6	D2O	[U-99% 2H]		10 %

2 3D HNCO

Instrument

Bruker Avance III - 700 MHz IMB

Sample

State isotropic, Solvent system 50% Hexafluoroisopropanol/40% H2O /10% D2O, Temperature 310 K, Details AR55 in a 50% HFIP/50% water solution

#	Name	Isotope labeling	Type	Concentration
1	AR55	[U-99% 13C; U-99% 15N]		0.9 mM
2	hexafluoroisopropanol	[U-99% 2H]		50 %
3	DSS	natural abundance		1 mM
4	DTT	[U-99% 2H]		5 mM
5	H2O	natural abundance		40 %
6	D2O	[U-99% 2H]		10 %

3 HNcaCO (H[N[ca[CO]]])

Instrument

Bruker Avance III - 700 MHz IMB

Sample

State isotropic, Solvent system 50% Hexafluoroisopropanol/40% H2O /10% D2O, Temperature 310 K, Details AR55 in a 50% HFIP/50% water solution

#	Name	Isotope labeling	Type	Concentration
1	AR55	[U-99% 13C; U-99% 15N]		0.9 mM
2	hexafluoroisopropanol	[U-99% 2H]		50 %
3	DSS	natural abundance		1 mM
4	DTT	[U-99% 2H]		5 mM
5	H2O	natural abundance		40 %
6	D2O	[U-99% 2H]		10 %

4 3D HNCA

Instrument

Bruker Avance III - 700 MHz IMB

Sample

State isotropic, Solvent system 50% Hexafluoroisopropanol/40% H2O /10% D2O, Temperature 310 K, Details AR55 in a 50% HFIP/50% water solution

#	Name	Isotope labeling	Type	Concentration
1	AR55	[U-99% 13C; U-99% 15N]		0.9 mM
2	hexafluoroisopropanol	[U-99% 2H]		50 %
3	DSS	natural abundance		1 mM
4	DTT	[U-99% 2H]		5 mM
5	H2O	natural abundance		40 %
6	D2O	[U-99% 2H]		10 %

5 HNcoCACB (H[N[co[{CA|ca[C]}]]])

Instrument

Bruker Avance III - 700 MHz IMB

Sample

State isotropic, Solvent system 50% Hexafluoroisopropanol/40% H2O /10% D2O, Temperature 310 K, Details AR55 in a 50% HFIP/50% water solution

#	Name	Isotope labeling	Type	Concentration
1	AR55	[U-99% 13C; U-99% 15N]		0.9 mM
2	hexafluoroisopropanol	[U-99% 2H]		50 %
3	DSS	natural abundance		1 mM
4	DTT	[U-99% 2H]		5 mM
5	H2O	natural abundance		40 %
6	D2O	[U-99% 2H]		10 %

6 3D HNCA

Instrument

Bruker Avance III - 700 MHz IMB

Sample

State isotropic, Solvent system 50% Hexafluoroisopropanol/40% H2O /10% D2O, Temperature 310 K, Details AR55 in a 50% HFIP/50% water solution

#	Name	Isotope labeling	Type	Concentration
1	AR55	[U-99% 13C; U-99% 15N]		0.9 mM
2	hexafluoroisopropanol	[U-99% 2H]		50 %
3	DSS	natural abundance		1 mM
4	DTT	[U-99% 2H]		5 mM
5	H2O	natural abundance		40 %
6	D2O	[U-99% 2H]		10 %

7 3D HN(CO)CA

Instrument

Bruker Avance III - 700 MHz IMB

Sample

State isotropic, Solvent system 50% Hexafluoroisopropanol/40% H2O /10% D2O, Temperature 310 K, Details AR55 in a 50% HFIP/50% water solution

#	Name	Isotope labeling	Type	Concentration
1	AR55	[U-99% 13C; U-99% 15N]		0.9 mM
2	hexafluoroisopropanol	[U-99% 2H]		50 %
3	DSS	natural abundance		1 mM
4	DTT	[U-99% 2H]		5 mM
5	H2O	natural abundance		40 %
6	D2O	[U-99% 2H]		10 %

8 3D 1H-15N TOCSY

Instrument

Bruker Avance III - 700 MHz IMB

Sample

State isotropic, Solvent system 50% Hexafluoroisopropanol/40% H2O /10% D2O, Temperature 310 K, Details AR55 in a 50% HFIP/50% water solution

#	Name	Isotope labeling	Type	Concentration
1	AR55	[U-99% 13C; U-99% 15N]		0.9 mM
2	hexafluoroisopropanol	[U-99% 2H]		50 %
3	DSS	natural abundance		1 mM
4	DTT	[U-99% 2H]		5 mM
5	H2O	natural abundance		40 %
6	D2O	[U-99% 2H]		10 %

9 3D 1H-15N NOESY

Instrument

Bruker Avance III - 700 MHz IMB

Sample

State isotropic, Solvent system 50% Hexafluoroisopropanol/40% H2O /10% D2O, Temperature 310 K, Details AR55 in a 50% HFIP/50% water solution

#	Name	Isotope labeling	Type	Concentration
1	AR55	[U-99% 13C; U-99% 15N]		0.9 mM
2	hexafluoroisopropanol	[U-99% 2H]		50 %
3	DSS	natural abundance		1 mM
4	DTT	[U-99% 2H]		5 mM
5	H2O	natural abundance		40 %
6	D2O	[U-99% 2H]		10 %

10 3D HCCH-TOCSY

Instrument

Bruker Avance III - 700 MHz IMB

Sample

State isotropic, Solvent system 50% Hexafluoroisopropanol/40% H2O /10% D2O, Temperature 310 K, Details AR55 in a 50% HFIP/50% water solution

#	Name	Isotope labeling	Type	Concentration
1	AR55	[U-99% 13C; U-99% 15N]		0.9 mM
2	hexafluoroisopropanol	[U-99% 2H]		50 %
3	DSS	natural abundance		1 mM
4	DTT	[U-99% 2H]		5 mM
5	H2O	natural abundance		40 %
6	D2O	[U-99% 2H]		10 %

11 3D 1H-13C NOESY

Instrument

Bruker Avance III - 700 MHz IMB

Sample

State isotropic, Solvent system 50% Hexafluoroisopropanol/40% H2O /10% D2O, Temperature 310 K, Details AR55 in a 50% HFIP/50% water solution

#	Name	Isotope labeling	Type	Concentration
1	AR55	[U-99% 13C; U-99% 15N]		0.9 mM
2	hexafluoroisopropanol	[U-99% 2H]		50 %
3	DSS	natural abundance		1 mM
4	DTT	[U-99% 2H]		5 mM
5	H2O	natural abundance		40 %
6	D2O	[U-99% 2H]		10 %

12 HSQC_NOESY_125ms_HSQC (h[C]_H[N].NOESY)

Instrument

Bruker Avance III - 700 MHz IMB

Sample

State isotropic, Solvent system 50% Hexafluoroisopropanol/40% H2O /10% D2O, Temperature 310 K, Details AR55 in a 50% HFIP/50% water solution

#	Name	Isotope labeling	Type	Concentration
1	AR55	[U-99% 13C; U-99% 15N]		0.9 mM
2	hexafluoroisopropanol	[U-99% 2H]		50 %
3	DSS	natural abundance		1 mM
4	DTT	[U-99% 2H]		5 mM
5	H2O	natural abundance		40 %
6	D2O	[U-99% 2H]		10 %

13 15NHSQC

Instrument

Bruker Avance III - 700 MHz IMB

Sample

State isotropic, Solvent system 50% Hexafluoroisopropanol/40% H2O /10% D2O, Temperature 310 K, Details AR55 in a 50% HFIP/50% water solution

#	Name	Isotope labeling	Type	Concentration
1	AR55	[U-99% 13C; U-99% 15N]		0.9 mM
2	hexafluoroisopropanol	[U-99% 2H]		50 %
3	DSS	natural abundance		1 mM
4	DTT	[U-99% 2H]		5 mM
5	H2O	natural abundance		40 %
6	D2O	[U-99% 2H]		10 %

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_18227_2low.nef
Input source #2: Coordindates	2low.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----
MEEGGDFDNYYGADNQSECEYTDWKSSGALIPAIYMLVFLLGTTGNGLVLWTVFRKKGHHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MEEGGDFDNYYGADNQSECEYTDWKSSGALIPAIYMLVFLLGTTGNGLVLWTVFRKKGHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	64	0	0	100.0

Content subtype: combined_18227_2low.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list	Warning	679		100.0 (chain: A, length: 64)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	5020 (1)	noe	100.0 (chain: A, length: 64)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 64, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 338
  - ¹³C chemical shifts: 271
  - ¹⁵N chemical shifts: 70
- 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

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 64, Sequence coverage: 100.0%
- Total number of restraints: 5012
- Weight of restraints: 1.0 (5012)
- Potential type of restraints: square-well-parabolic (5012)
- Range of distance target values: 2.3, 3.9 (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

Keywords HFIP, apelin receptor