BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	61.7 % (129 of 209)	65.8 % (77 of 117)	56.5 % (48 of 85)	57.1 % (4 of 7)
Suger, PO4	49.7 % (71 of 143)	55.1 % (43 of 78)	43.1 % (28 of 65)
Nucleobase	87.9 % (58 of 66)	87.2 % (34 of 39)	100.0 % (20 of 20)	57.1 % (4 of 7)
Aromatic	88.9 % (48 of 54)	88.9 % (24 of 27)	100.0 % (20 of 20)	57.1 % (4 of 7)

1. entity 1

GGCGCXUCGG CGCC

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	Xist (m6A)UCG tetraloop hairpin	natural abundance	1 mM
2	sodium chloride	natural abundance	25 mM
3	sodium phosphate	natural abundance	25 mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
4	Xist (m6A)UCG tetraloop hairpin	natural abundance	1 mM
5	sodium chloride	natural abundance	25 mM
6	sodium phosphate	natural abundance	25 mM

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details m6A nucleotide is not isotopically labeled

#	Name	Isotope labeling	Concentration
7	Xist (m6A)UCG tetraloop hairpin	[U-100% 13C; U-100% 15N]	1 mM
8	sodium chloride	natural abundance	25 mM
9	sodium phosphate	natural abundance	25 mM

Release date

2021-09-06

Citation

Structural effects of m6A modification of the Xist A-repeat AUCG tetraloop and its recognition by YTHDC1
Jones, A., Tikhaia, E., Mourao, A., Sattler, M.
Nucleic Acids Res. (2022), 50, 2350-2362, PubMed 35166835 , DOI 10.1093/nar/gkac080 , Abstract

Experiments performed 8 experiments Detail

1 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 950 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
4	Xist (m6A)UCG tetraloop hairpin	natural abundance	1 mM
5	sodium chloride	natural abundance	25 mM
6	sodium phosphate	natural abundance	25 mM

2 2D 1H-1H NOESY

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	Xist (m6A)UCG tetraloop hairpin	natural abundance	1 mM
2	sodium chloride	natural abundance	25 mM
3	sodium phosphate	natural abundance	25 mM

3 2D 1H-1H NOESY

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
4	Xist (m6A)UCG tetraloop hairpin	natural abundance	1 mM
5	sodium chloride	natural abundance	25 mM
6	sodium phosphate	natural abundance	25 mM

4 2D 1H-13C HMQC

Instrument

Bruker AVANCE III - 950 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
4	Xist (m6A)UCG tetraloop hairpin	natural abundance	1 mM
5	sodium chloride	natural abundance	25 mM
6	sodium phosphate	natural abundance	25 mM

5 3D 1H-13C NOESY-HMQC

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details m6A nucleotide is not isotopically labeled

#	Name	Isotope labeling	Concentration
7	Xist (m6A)UCG tetraloop hairpin	[U-100% 13C; U-100% 15N]	1 mM
8	sodium chloride	natural abundance	25 mM
9	sodium phosphate	natural abundance	25 mM

6 HNN-COSY

Instrument

Bruker AVANCE III - 950 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details m6A nucleotide is not isotopically labeled

#	Name	Isotope labeling	Concentration
7	Xist (m6A)UCG tetraloop hairpin	[U-100% 13C; U-100% 15N]	1 mM
8	sodium chloride	natural abundance	25 mM
9	sodium phosphate	natural abundance	25 mM

7 2D 1H-1H NOESY

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 280 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	Xist (m6A)UCG tetraloop hairpin	natural abundance	1 mM
2	sodium chloride	natural abundance	25 mM
3	sodium phosphate	natural abundance	25 mM

8 2D 1H-1H NOESY

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 280 K, pH 6.5

#	Name	Isotope labeling	Concentration
4	Xist (m6A)UCG tetraloop hairpin	natural abundance	1 mM
5	sodium chloride	natural abundance	25 mM
6	sodium phosphate	natural abundance	25 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr51079_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	6MZ	N6-METHYLADENOSINE-5'-MONOPHOSPHATE	Assigned chemical shifts

Content subtype: bmr51079_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	144		100.0 (chain: 1, length: 14)
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: 14, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 86
  - ¹³C chemical shifts: 50
  - ¹⁵N chemical shifts: 8
- Completeness of assignments
  - Entity_assemble_ID: 1
- Histogram of normalized assigned chemical shifts

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
3	C	N3	196.652
5	C	N3	196.244
11	C	N3	197.51
13	C	N3	197.625

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	117	77	65.8
¹³C chemical shifts	85	48	56.5
¹⁵N chemical shifts	7	4	57.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	39	34	87.2
¹³C chemical shifts	20	20	100.0
¹⁵N chemical shifts	7	4	57.1

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BMRB: 51079

Sample #1

Sample #2

Sample #3

Experiments performed 8 experiments Detail

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Chemical shift validation 3 contents Detail