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Found 1 Document (0.569 seconds)

BMRB: 17619

2LCO

1H and 15N assignments of WALP19-P8 peptide in SDS micelles

Authors

Vostrikov, V.V., Courtney, J.M., Hinton, J.F., Koeppe, R.E.

Assembly

WALP19

Entity

1. WALP19-P8 (polymer, Thiol state: not present), 19 monomers, 2093.511 Da Detail

GWWLALAPAL ALALALWWA

2. ACE (non-polymer), 44.053 Da
3. ETA (non-polymer), 61.083 Da

Total weight

2198.647 Da

Max. entity weight

2093.511 Da

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 91.9 %, Completeness (bb): 100.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹⁵N
All	91.9 % (124 of 135)	90.3 % (102 of 113)	100.0 % (22 of 22)
Backbone	100.0 % (56 of 56)	100.0 % (38 of 38)	100.0 % (18 of 18)
Sidechain	86.1 % (68 of 79)	85.3 % (64 of 75)	100.0 % (4 of 4)
Aromatic	71.4 % (20 of 28)	66.7 % (16 of 24)	100.0 % (4 of 4)
Methyl	100.0 % (19 of 19)	100.0 % (19 of 19)

1. WALP19-P8

GWWLALAPAL ALALALWWA

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Temperature 273 K, pH 6.0, Details Structural studies

#	Name	Isotope labeling	Concentration
1	WALP19-P8	natural abundance	2.9 mM
2	SDS	[U-100% 2H]	233 mM
3	TFE	[U-100% 2H]	3.4 %
4	H2O	natural abundance	88.3 %
5	D2O	natural abundance	8.3 %
6	potassium phosphate	natural abundance	32 uM

Protein Blocks Logo

Calculated from 10 models in PDB: 2LCO, Strand ID: A Detail

Release date

2012-04-10

Citation

Comparison of Proline Substitutions at Positions 8 and 10 in WALP19
Vostrikov, V.V., Courtney, J.M., Hinton, J.F., Koeppe, R.E.
Not known

Related entities 1. WALP19-P8, : 1 : 2 entities Detail

Experiments performed 3 experiments Detail

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17619_2lco.nef
Input source #2: Coordindates	2lco.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	True (see coodinates for details)
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)

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:1:ACE:C	1:2:GLY:N	unknown	unknown	n/a
1:20:ALA:C	1:21:ETA:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	0	ACE	ACETYL GROUP	Assigned chemical shifts, Distance restraints, Coordinates
A	20	ETA	ETHANOLAMINE	Assigned chemical shifts, Distance restraints, Coordinates

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

0--------10--------20
XGWWLALAPALALALALWWAX
|||||||||||||||||||||
XGWWLALAPALALALALWWAX
--------10--------20-

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	21	0	0	100.0

Content subtype: combined_17619_2lco.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	2		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	132		100.0 (chain: A, length: 21)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	277 (1)	noe	90.5 (chain: A, length: 21)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	125 (1)	noe	85.7 (chain: A, length: 21)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	30 (30)	.	90.5 (chain: A, length: 21)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 110
  - ¹⁵N chemical shifts: 22
- 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

Comp_index_ID	Comp_ID
20	ETA

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	115	104	90.4
¹⁵N chemical shifts	22	21	95.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	39	39	100.0
¹⁵N chemical shifts	18	17	94.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	76	65	85.5
¹⁵N chemical shifts	4	4	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	20	20	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	24	16	66.7
¹⁵N chemical shifts	4	4	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 90.5%
- Total number of restraints: 276
- Weight of restraints: 1.0 (276)
- Potential type of restraints: square-well-parabolic (276)
- Range of distance target values: 2.3, 4.15 (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
- Saveframe: CNS/XPLOR_distance_constraints_3
  - Status: Warning
  - Experiment type: noe
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 85.7%
  - Total number of restraints: 119
  - Weight of restraints: 1.0 (119)
  - Potential type of restraints: square-well-parabolic (119)
  - Range of distance target values: 2.3, 4.15 (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_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 21, Sequence coverage: 90.5%
- Total number of restraints: 30
- Total number of restraints per polymer type: 30
- Weight of restraints: 1.0 (30)
- Potential type of restraints: square-well-parabolic (30)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Proline distortion, SDS micelle, Synthetic sequence, Transmembrane, WALP peptide

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Found 1 Document (0.569 seconds)

BMRB: 17619

Sample

Related entities 1. WALP19-P8, : 1 : 2 entities Detail

Experiments performed 3 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 5 contents Detail