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BMRB: 15099

2JMY

Solution structure of CM15 in DPC micelles

Authors

Respondek, M., Madl, T., Goebl, C., Golser, R., Zangger, K.

Assembly

CM15 in DPC micelles

Entity

1. CM15 in DPC micelles (polymer, Thiol state: not present), 15 monomers, 1771.279 Da Detail

KWKLFKKIGA VLKVL

Formula weight

1771.279 Da

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 46.5 %, Completeness (bb): 74.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C
All	46.5 % (92 of 198)	58.4 % (66 of 113)	30.6 % (26 of 85)
Backbone	74.7 % (56 of 75)	96.8 % (30 of 31)	59.1 % (26 of 44)
Sidechain	35.0 % (48 of 137)	43.9 % (36 of 82)	21.8 % (12 of 55)
Aromatic	33.3 % (7 of 21)	63.6 % (7 of 11)	0.0 % (0 of 10)
Methyl	30.8 % (8 of 26)	53.8 % (7 of 13)	7.7 % (1 of 13)

1. CM15

KWKLFKKIGA VLKVL

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

Protein Blocks Logo

Calculated from 19 models in PDB: 2JMY, Strand ID: A Detail

Release date

2007-09-11

Citation

Mapping the orientation of helices in micelle-bound peptides by paramagnetic relaxation waves
Respondek, M., Madl, T., Goebl, C., Golser, R., Zangger, K.
J. Am. Chem. Soc. (2007), 129, 5228-5234, PubMed 17397158 , DOI 10.1021/ja069004f , Abstract

Related entities 1. CM15 in DPC micelles, : 1 entities Detail

Experiments performed 24 experiments Detail

1 2D 1H-1H TOCSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

2 2D 1H-1H NOESY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

3 2D 1H-13C HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

4 HNCACO

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

5 2D 1H-15N HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

6 3D CCH-TOCSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

7 3D HNCA

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

8 3D HBHACANH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

9 3D 1H-13C NOESY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

10 3D HCCH-TOCSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

11 3D HNCOCA

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

12 3D HCCH-COSY arom

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

13 3D 1H-13C NOESY-HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

14 3D CCCONH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

15 3D HNCOCACB

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

16 3D HCCH-COSY RD1

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

17 3D HNCO

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

18 3D HNHA

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

19 3D HCCH-COSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

20 3D HBHACACONH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

21 3D HNCACB

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

22 3D CBCACONH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

23 3D 1H-15N NOESY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

24 3D HCCCONH TOCSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 305 K, pH 5.0

#	Name	Isotope labeling	Type	Concentration
1	CM15	natural abundance		1.7 mM
2	DPC	[U-2H]		100 mM
3	KPi	natural abundance		50 mM
4	Sodium azide	natural abundance		0.02 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15099_2jmy.nef
Input source #2: Coordindates	2jmy.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-----
KWKLFKKIGAVLKVL
|||||||||||||||
KWKLFKKIGAVLKVL

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	15	0	0	100.0

Content subtype: combined_15099_2jmy.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	92		100.0 (chain: A, length: 15)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	426 (1)	noe	100.0 (chain: A, length: 15)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	23 (23)	.	100.0 (chain: A, length: 15)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 15, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 66
  - ¹³C chemical shifts: 26
- Completeness of assignments
  - Entity_assemble_ID: A
- 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_3
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 15, Sequence coverage: 100.0%
- Total number of restraints: 395
- Weight of restraints: 1.0 (395)
- Potential type of restraints: square-well-parabolic (395)
- Range of distance target values: 2.05, 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

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 15, Sequence coverage: 100.0%
- Total number of restraints: 23
- Total number of restraints per polymer type: 23
- Weight of restraints: 1.0 (23)
- Potential type of restraints: square-well-parabolic (23)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords antimicrobial, DPC micelle, NMR