BMRBj - BMREntryMaster

Found 1 Document (0.549 seconds)

BMRB: 30427

6COO

CSP1-E1A

Authors

Yang, Y.

Assembly

Competence-stimulating peptide type 1

Entity

1. Competence-stimulating peptide type 1 (polymer, Thiol state: not present), 17 monomers, 2184.650 Da Detail

AMRLSKFFRD FILQRKK

Formula weight

2184.65 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: 61.2 %, Completeness (bb): 76.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	61.2 % (148 of 242)	77.1 % (101 of 131)	34.4 % (32 of 93)	83.3 % (15 of 18)
Backbone	76.5 % (78 of 102)	91.2 % (31 of 34)	62.7 % (32 of 51)	88.2 % (15 of 17)
Sidechain	54.8 % (86 of 157)	72.2 % (70 of 97)	27.1 % (16 of 59)	0.0 % (0 of 1)
Aromatic	20.0 % (6 of 30)	40.0 % (6 of 15)	0.0 % (0 of 15)
Methyl	42.9 % (6 of 14)	85.7 % (6 of 7)	0.0 % (0 of 7)

1. Competence-stimulating peptide type 1

AMRLSKFFRD 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 - CSP1-E1A, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	DPC	natural abundance		250 mM
2	competence stimulating peptide type 1 mutant - CSP1-E1A	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 : 11 : 4 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_30427_6coo.nef
Input source #2: Coordindates	6coo.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-------
AMRLSKFFRDFILQRKK
|||||||||||||||||
AMRLSKFFRDFILQRKK

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_30427_6coo.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	148		94.1 (chain: A, length: 17)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	1338 (1)	noe	94.1 (chain: A, length: 17)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	10 (1)	hbond	52.9 (chain: A, length: 17)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	35 (35)	.	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: 101
  - ¹³C chemical shifts: 32
  - 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	131	101	77.1
¹³C chemical shifts	93	32	34.4
¹⁵N chemical shifts	21	15	71.4

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	97	70	72.2
¹³C chemical shifts	59	16	27.1
¹⁵N chemical shifts	4	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	8	6	75.0
¹³C chemical shifts	8	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	15	6	40.0
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: 1262
- Weight of restraints: 1.0 (1262)
- Potential type of restraints: square-well-parabolic (1262)
- 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_4
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 52.9%
  - Total number of restraints: 10
  - Weight of restraints: 1.0 (10)
  - Potential type of restraints: square-well-parabolic (10)
  - 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_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 17, Sequence coverage: 88.2%
- Total number of restraints: 35
- Total number of restraints per polymer type: 35
- Weight of restraints: 1.0 (35)
- Potential type of restraints: square-well-parabolic (35)
- 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 (0.549 seconds)

BMRB: 30427

Sample

Related entities 1. Competence-stimulating peptide type 1, : 1 : 11 : 4 entities Detail

Experiments performed 5 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 5 contents Detail