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Found 1 Document (0.606 seconds)

BMRB: 19276

2M8Y

Structure of d[CGCGAAGCATTCGCG] hairpin

Authors

Lim, K., Phan, A.

Assembly

d[CGCGAAGCATTCGCG] hairpin

Entity

1. d[CGCGAAGCATTCGCG] hairpin (polymer, Thiol state: not present), 15 monomers, 4657.958 Da Detail

CGCGAAGCAT TCGCG

Formula weight

4657.958 Da

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 91.8 %, Completeness (bb): 100.0 % Detail

Polymer type: polydeoxyribonucleotide

	Total	¹H
All	91.8 % (135 of 147)	91.8 % (135 of 147)
Suger, PO4	100.0 % (105 of 105)	100.0 % (105 of 105)
Nucleobase	71.4 % (30 of 42)	71.4 % (30 of 42)
Aromatic	93.3 % (28 of 30)	93.3 % (28 of 30)
Methyl	100.0 % (2 of 2)	100.0 % (2 of 2)

1. DNA (5'-D(*CP*GP*CP*GP*AP*AP*GP*CP*AP*TP*TP*CP*GP*CP*G)-3')

CGCGAAGCAT TCGCG

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Concentration
1	DNA (5'-D(CPGPCPGPAPAPGPCPAPTPTPCPGPCP*G)-3')	natural abundance	0.5-2.0 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	DNA (5'-D(CPGPCPGPAPAPGPCPAPTPTPCPGPCP*G)-3')	natural abundance		0.5-2.0 mM
5	D2O	natural abundance		100 %

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Concentration
6	DNA (5'-D(CPGPCPGPAPAPGPCPAPTPTPCPGPCP*G)-3')	[U-2% 15N]	0.5-2.0 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

Sample #4

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
9	DNA (5'-D(CPGPCPGPAPAPGPCPAPTPTPCPGPCP*G)-3')	[U-100% 2H]		0.5-2.0 mM
10	D2O	natural abundance		100 %

Release date

2013-07-07

Citation

Structural basis of DNA quadruplex-duplex junction formation
Lim, K., Phan, A.
Angew. Chem Int Ed Engl. (2013), 52, 8566-8569, PubMed 23794476 , DOI 10.1002/anie.201302995 , Abstract

Experiments performed 10 experiments Detail

1 2D 1H-1H NOESY

Instrument

Bruker Avance - 400 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	DNA (5'-D(CPGPCPGPAPAPGPCPAPTPTPCPGPCP*G)-3')	natural abundance		0.5-2.0 mM
5	D2O	natural abundance		100 %

2 2D 1H-1H JR NOESY

Instrument

Bruker Avance - 400 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 278 K, pH 7

#	Name	Isotope labeling	Concentration
1	DNA (5'-D(CPGPCPGPAPAPGPCPAPTPTPCPGPCP*G)-3')	natural abundance	0.5-2.0 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

3 2D 1H-1H COSY

Instrument

Bruker Avance - 400 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	DNA (5'-D(CPGPCPGPAPAPGPCPAPTPTPCPGPCP*G)-3')	natural abundance		0.5-2.0 mM
5	D2O	natural abundance		100 %

4 2D 1H-1H TOCSY

Instrument

Bruker Avance - 400 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	DNA (5'-D(CPGPCPGPAPAPGPCPAPTPTPCPGPCP*G)-3')	natural abundance		0.5-2.0 mM
5	D2O	natural abundance		100 %

5 2D 1H-13C HSQC

Instrument

Bruker Avance - 400 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	DNA (5'-D(CPGPCPGPAPAPGPCPAPTPTPCPGPCP*G)-3')	natural abundance		0.5-2.0 mM
5	D2O	natural abundance		100 %

6 2D 1H-13C JR HMBC

Instrument

Bruker Avance - 400 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Concentration
1	DNA (5'-D(CPGPCPGPAPAPGPCPAPTPTPCPGPCP*G)-3')	natural abundance	0.5-2.0 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

7 2D 1H-31P HSQC

Instrument

Bruker Avance - 400 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	DNA (5'-D(CPGPCPGPAPAPGPCPAPTPTPCPGPCP*G)-3')	natural abundance		0.5-2.0 mM
5	D2O	natural abundance		100 %

8 H-D EXCHANGE

Instrument

Bruker Avance - 400 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	DNA (5'-D(CPGPCPGPAPAPGPCPAPTPTPCPGPCP*G)-3')	natural abundance		0.5-2.0 mM
5	D2O	natural abundance		100 %

9 15N-FILTERED

Instrument

Bruker Avance - 400 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Concentration
6	DNA (5'-D(CPGPCPGPAPAPGPCPAPTPTPCPGPCP*G)-3')	[U-2% 15N]	0.5-2.0 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

10 D-LABELED

Instrument

Bruker Avance - 400 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
9	DNA (5'-D(CPGPCPGPAPAPGPCPAPTPTPCPGPCP*G)-3')	[U-100% 2H]		0.5-2.0 mM
10	D2O	natural abundance		100 %

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_19276_2m8y.nef
Input source #2: Coordindates	2m8y.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-----
CGCGAAGCATTCGCG
|||||||||||||||
CGCGAAGCATTCGCG

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_19276_2m8y.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	139		100.0 (chain: A, length: 15)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	742 (1)	noe	100.0 (chain: A, length: 15)
2	Distance restraints	CNS/XPLOR_distance_constraints_6	Warning	5 (1)	noe	20.0 (chain: A, length: 15)
3	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	32 (1)	hbond	80.0 (chain: A, length: 15)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	52 (52)	.	80.0 (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: 139
- Completeness of assignments
  - Entity_assemble_ID: A
- Histogram of normalized assigned chemical shifts

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	147	135	91.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	105	105	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	42	30	71.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	2	2	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	11	11	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 15, Sequence coverage: 100.0%
- Total number of restraints: 736
- Weight of restraints: 1.0 (736)
- Potential type of restraints: square-well-parabolic (736)
- Range of distance target values: 2.4, 6.25 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_6
  - Status: Warning
  - Experiment type: noe
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 15, Sequence coverage: 20.0%
  - Total number of restraints: 5
  - Weight of restraints: 1.0 (5)
  - Potential type of restraints: square-well-parabolic (5)
  - Range of distance target values: 42.1, 42.1 (Å)
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map
  - Saveframe: CNS/XPLOR_distance_constraints_2
    - Status: OK
    - Experiment type: hbond
    - Sequence coverage of experimental data
      - Entity_assembly_ID: A, Chain length: 15, Sequence coverage: 80.0%
    - Total number of restraints: 32
    - Weight of restraints: 1.0 (32)
    - Potential type of restraints: square-well-parabolic (32)
    - Range of distance target values: 2.0, 2.9 (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: 15, Sequence coverage: 80.0%
- Total number of restraints: 52
- Total number of restraints per polymer type: 52
- Weight of restraints: 1.0 (52)
- Potential type of restraints: square-well-parabolic (52)
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords DNA, duplex, hairpin

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Found 1 Document (0.606 seconds)

BMRB: 19276

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Experiments performed 10 experiments Detail

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NMR combined restraints 6 contents Detail