BMRBj - BMREntryMaster

Found 1 Document (0.528 seconds)

BMRB: 30428

6COP

CSP1-R3A

Authors

Yang, Y.

Assembly

Competence-stimulating peptide type 1

Entity

1. Competence-stimulating peptide type 1 (polymer, Thiol state: not present), 17 monomers, 2157.578 Da Detail

EMALSKFFRD FILQRKK

Formula weight

2157.578 Da

Source organism

Streptococcus pneumoniae

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 94.1 %, Completeness: 58.0 %, Completeness (bb): 73.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	58.0 % (138 of 238)	71.9 % (92 of 128)	33.7 % (31 of 92)	83.3 % (15 of 18)
Backbone	73.5 % (75 of 102)	85.3 % (29 of 34)	60.8 % (31 of 51)	88.2 % (15 of 17)
Sidechain	51.0 % (78 of 153)	67.0 % (63 of 94)	25.9 % (15 of 58)	0.0 % (0 of 1)
Aromatic	13.3 % (4 of 30)	26.7 % (4 of 15)	0.0 % (0 of 15)
Methyl	57.1 % (8 of 14)	100.0 % (7 of 7)	14.3 % (1 of 7)

1. Competence-stimulating peptide type 1

EMALSKFFRD FILQRKK

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 250 mM D DPC, 1.9 mM competence stimulating peptide type 1 mutant - CSP1R3A, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	DPC	natural abundance		250 mM
2	competence stimulating peptide type 1 mutant - CSP1R3A	natural abundance		1.9 mM

Release date

2018-05-28

Citation

Structural Characterization of Competence-Stimulating Peptide Analogues Reveals Key Features for ComD1 and ComD2 Receptor Binding in Streptococcus pneumoniae
Yang, Y., Cornilescu, G., Tal-Gan, Y.
Biochemistry (2018), 57, 5359-5369, PubMed 30125091 , DOI 10.1021/acs.biochem.8b00653 , Abstract

Related entities 1. Competence-stimulating peptide type 1, : 1 : 10 : 5 entities Detail

Experiments performed 5 experiments Detail

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30428_6cop.nef
Input source #2: Coordindates	6cop.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-------
EMALSKFFRDFILQRKK
|||||||||||||||||
EMALSKFFRDFILQRKK

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	17	0	0	100.0

Content subtype: combined_30428_6cop.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	140		94.1 (chain: A, length: 17)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	967 (1)	noe	94.1 (chain: A, length: 17)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	8 (1)	hbond	47.1 (chain: A, length: 17)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	32 (32)	.	88.2 (chain: A, length: 17)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 94.1%
- Total number of assignments
  - ¹H chemical shifts: 94
  - ¹³C chemical shifts: 31
  - ¹⁵N chemical shifts: 15
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	128	94	73.4
¹³C chemical shifts	92	31	33.7
¹⁵N chemical shifts	20	15	75.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	34	31	91.2
¹³C chemical shifts	34	16	47.1
¹⁵N chemical shifts	17	15	88.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	94	63	67.0
¹³C chemical shifts	58	15	25.9
¹⁵N chemical shifts	3	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	8	7	87.5
¹³C chemical shifts	8	1	12.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	15	4	26.7
¹³C chemical shifts	15	0	0.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 94.1%
- Total number of restraints: 914
- Weight of restraints: 1.0 (914)
- Potential type of restraints: square-well-parabolic (914)
- Range of distance target values: 2.2, 5.0 (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: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 47.1%
  - Total number of restraints: 8
  - Weight of restraints: 1.0 (8)
  - Potential type of restraints: square-well-parabolic (8)
  - 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_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 88.2%
- Total number of restraints: 32
- Total number of restraints per polymer type: 32
- Weight of restraints: 1.0 (32)
- Potential type of restraints: square-well-parabolic (32)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords CSP, SIGNALING PROTEIN, pneumococcus, quorum sensing, signaling molecule

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Found 1 Document (0.528 seconds)

BMRB: 30428

Sample

Related entities 1. Competence-stimulating peptide type 1, : 1 : 10 : 5 entities Detail

Experiments performed 5 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 5 contents Detail