BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	51.9 % (122 of 235)	69.5 % (89 of 128)	27.0 % (24 of 89)	50.0 % (9 of 18)
Backbone	64.6 % (62 of 96)	90.6 % (29 of 32)	50.0 % (24 of 48)	56.3 % (9 of 16)
Sidechain	45.8 % (71 of 155)	62.5 % (60 of 96)	19.3 % (11 of 57)	0.0 % (0 of 2)
Aromatic	23.3 % (7 of 30)	46.7 % (7 of 15)	0.0 % (0 of 15)
Methyl	50.0 % (6 of 12)	100.0 % (6 of 6)	0.0 % (0 of 6)

1. entity 1

EMRLSXFFRQ FILQRKK

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 1.9 mM CSP1-cyc(Dap6E10), 250 mM Deuterium DPC, 137 mM sodium chloride, 2.7 mM potassium chloride, 10 mM Na2HPO4, 1.8 mM na KH2PO4, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	CSP1-cyc(Dap6E10)	natural abundance	1.9 mM
2	DPC	Deuterium	250 mM
3	sodium chloride	natural abundance	137 mM
4	potassium chloride	natural abundance	2.7 mM
5	Na2HPO4	natural abundance	10 mM
6	KH2PO4	na	1.8 mM

Protein Blocks Logo

Calculated from 20 models in PDB: 6OLD, Strand ID: A Detail

Release date

2020-01-02

Citation

Designing cyclic competence-stimulating peptide (CSP) analogs with pan-group quorum-sensing inhibition activity in Streptococcus pneumoniae
Yang, Y., Lin, J., Harrington, A., Cornilescu, G., Lau, G., Tal-Gan, Y.
Proc. Natl. Acad. Sci. U. S. A. (2020), 117, 1689-1699, PubMed 31915298 , DOI 10.1073/pnas.1915812117 , Abstract

Related entities 1. Competence-stimulating peptide type 1, : 1 : 1 : 12 entities Detail

Experiments performed 5 experiments Detail

1 2D 1H-1H COSY

Instrument

Bruker AVANCE - na MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 1.9 mM CSP1-cyc(Dap6E10), 250 mM Deuterium DPC, 137 mM sodium chloride, 2.7 mM potassium chloride, 10 mM Na2HPO4, 1.8 mM na KH2PO4, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	CSP1-cyc(Dap6E10)	natural abundance	1.9 mM
2	DPC	Deuterium	250 mM
3	sodium chloride	natural abundance	137 mM
4	potassium chloride	natural abundance	2.7 mM
5	Na2HPO4	natural abundance	10 mM
6	KH2PO4	na	1.8 mM

2 2D 1H-1H TOCSY

Instrument

Bruker AVANCE - na MHz

Sample

#	Name	Isotope labeling	Concentration
1	CSP1-cyc(Dap6E10)	natural abundance	1.9 mM
2	DPC	Deuterium	250 mM
3	sodium chloride	natural abundance	137 mM
4	potassium chloride	natural abundance	2.7 mM
5	Na2HPO4	natural abundance	10 mM
6	KH2PO4	na	1.8 mM

3 2D 1H-1H NOESY

Instrument

Bruker AVANCE - na MHz

Sample

#	Name	Isotope labeling	Concentration
1	CSP1-cyc(Dap6E10)	natural abundance	1.9 mM
2	DPC	Deuterium	250 mM
3	sodium chloride	natural abundance	137 mM
4	potassium chloride	natural abundance	2.7 mM
5	Na2HPO4	natural abundance	10 mM
6	KH2PO4	na	1.8 mM

4 2D 1H-15N HSQC

Instrument

Bruker AVANCE - na MHz

Sample

#	Name	Isotope labeling	Concentration
1	CSP1-cyc(Dap6E10)	natural abundance	1.9 mM
2	DPC	Deuterium	250 mM
3	sodium chloride	natural abundance	137 mM
4	potassium chloride	natural abundance	2.7 mM
5	Na2HPO4	natural abundance	10 mM
6	KH2PO4	na	1.8 mM

5 2D 1H-13C HSQC

Instrument

Bruker AVANCE - na MHz

Sample

#	Name	Isotope labeling	Concentration
1	CSP1-cyc(Dap6E10)	natural abundance	1.9 mM
2	DPC	Deuterium	250 mM
3	sodium chloride	natural abundance	137 mM
4	potassium chloride	natural abundance	2.7 mM
5	Na2HPO4	natural abundance	10 mM
6	KH2PO4	na	1.8 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30601_3.str
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

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
1	6	DPP	DIAMINOPROPANOIC ACID	Assigned chemical shifts

Content subtype: bmr30601_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	139		94.1 (chain: 1, length: 17)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 17, Sequence coverage: 94.1%
- Total number of assignments
  - ¹H chemical shifts: 106
  - ¹³C chemical shifts: 24
  - ¹⁵N chemical shifts: 9
- Completeness of assignments
  - Entity_assemble_ID: 1
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Comp_index_ID	Comp_ID
6	DPP

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	128	89	69.5
¹³C chemical shifts	89	24	27.0
¹⁵N chemical shifts	21	9	42.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	32	29	90.6
¹³C chemical shifts	32	13	40.6
¹⁵N chemical shifts	16	9	56.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	96	60	62.5
¹³C chemical shifts	57	11	19.3
¹⁵N chemical shifts	5	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	7	6	85.7
¹³C chemical shifts	7	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	15	7	46.7
¹³C chemical shifts	15	0	0.0

Keywords BIOSYNTHETIC PROTEIN, modulator for quorum sensing in streptococcus pneumoniae

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Found 1 Document (0.344 seconds)

BMRB: 30601

Sample

Related entities 1. Competence-stimulating peptide type 1, : 1 : 1 : 12 entities Detail

Experiments performed 5 experiments Detail

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Chemical shift validation 3 contents Detail