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BMRB: 25530

AQ1974

Authors

Sachleben, J.R., Adhikari, A.N., Gawlak, G., Hoey, R.J., Liu, G., Joachimiak, A., Montelione, G.T., Sosnick, T.R., Koide, S.

Assembly

AQ1974

Entity

1. AQ1974 (polymer, Thiol state: not present), 86 monomers, 10400.62 Da Detail

GSEEKEEKKV RELTPQELEL FKRAMGITPH NYWQWASRTN NFKLLTDGEW VWVEGYEEHI GKQLPLNQAR AWSWEFIKNR LKELNL

Formula weight

10400.62 Da

Source organism

Aquifex aeolicus

Exptl. method

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 95.3 %, Completeness: 90.2 %, Completeness (bb): 92.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	90.2 % (989 of 1096)	89.1 % (516 of 579)	93.8 % (392 of 418)	81.8 % (81 of 99)
Backbone	92.7 % (473 of 510)	90.8 % (158 of 174)	94.5 % (239 of 253)	91.6 % (76 of 83)
Sidechain	89.1 % (594 of 667)	88.4 % (358 of 405)	93.9 % (231 of 246)	31.3 % (5 of 16)
Aromatic	93.7 % (118 of 126)	93.7 % (59 of 63)	96.5 % (55 of 57)	66.7 % (4 of 6)
Methyl	93.8 % (75 of 80)	95.0 % (38 of 40)	92.5 % (37 of 40)

1. Aq1974

GSEEKEEKKV RELTPQELEL FKRAMGITPH NYWQWASRTN NFKLLTDGEW VWVEGYEEHI GKQLPLNQAR AWSWEFIKNR LKELNL

Show sample condition

Sample

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	Aq1974	[U-100% 13C; U-100% 15N]		0.332 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	H20	natural abundance		93 %
5	D20	natural abundance		7 %

LACS Plot; CA

Referencing offset: -0.18 ppm, Outliers: 5 Detail

LACS Plot; CB

Referencing offset: -0.18 ppm, Outliers: 5 Detail

LACS Plot; HA

Referencing offset: -0.03 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: 0.04 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2N0P, Strand ID: A Detail

Release date

2015-04-19

Citation

Aromatic claw: A new fold with high aromatic content that evades structural prediction
Sachleben, J.R., Adhikari, A.N., Gawlak, G., Hoey, R.J., Liu, G., Joachimiak, A., Montelione, G., Sosnick, T., Koide, S.
Protein Sci. (2017), 26, 208-217, PubMed 27750371 , DOI 10.1002/pro.3069 , Abstract

Related entities 1. AQ1974, : 1 entities Detail

Experiments performed 16 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance III HD - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	Aq1974	[U-100% 13C; U-100% 15N]		0.332 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	H20	natural abundance		93 %
5	D20	natural abundance		7 %

2 2D 1H-13C HSQC

Instrument

Bruker Avance III HD - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	Aq1974	[U-100% 13C; U-100% 15N]		0.332 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	H20	natural abundance		93 %
5	D20	natural abundance		7 %

3 3D HNCO

Instrument

Bruker Avance III HD - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	Aq1974	[U-100% 13C; U-100% 15N]		0.332 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	H20	natural abundance		93 %
5	D20	natural abundance		7 %

4 3D CBCA(CO)NH

Instrument

Bruker Avance III HD - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	Aq1974	[U-100% 13C; U-100% 15N]		0.332 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	H20	natural abundance		93 %
5	D20	natural abundance		7 %

5 3D HNCACB

Instrument

Bruker Avance III HD - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	Aq1974	[U-100% 13C; U-100% 15N]		0.332 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	H20	natural abundance		93 %
5	D20	natural abundance		7 %

6 3D HN(CA)CO

Instrument

Bruker Avance III HD - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	Aq1974	[U-100% 13C; U-100% 15N]		0.332 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	H20	natural abundance		93 %
5	D20	natural abundance		7 %

7 3D C(CO)NH

Instrument

Bruker Avance III HD - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	Aq1974	[U-100% 13C; U-100% 15N]		0.332 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	H20	natural abundance		93 %
5	D20	natural abundance		7 %

8 3D HBHA(CO)NH

Instrument

Bruker Avance III HD - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	Aq1974	[U-100% 13C; U-100% 15N]		0.332 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	H20	natural abundance		93 %
5	D20	natural abundance		7 %

9 3D H(CCO)NH

Instrument

Bruker Avance III HD - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	Aq1974	[U-100% 13C; U-100% 15N]		0.332 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	H20	natural abundance		93 %
5	D20	natural abundance		7 %

10 3D HCCH-TOCSY

Instrument

Bruker Avance III HD - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	Aq1974	[U-100% 13C; U-100% 15N]		0.332 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	H20	natural abundance		93 %
5	D20	natural abundance		7 %

11 3D 1H-15N TOCSY

Instrument

Bruker Avance III HD - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	Aq1974	[U-100% 13C; U-100% 15N]		0.332 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	H20	natural abundance		93 %
5	D20	natural abundance		7 %

12 3D 1H-15N NOESY

Instrument

Bruker Avance III HD - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	Aq1974	[U-100% 13C; U-100% 15N]		0.332 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	H20	natural abundance		93 %
5	D20	natural abundance		7 %

13 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance III HD - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	Aq1974	[U-100% 13C; U-100% 15N]		0.332 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	H20	natural abundance		93 %
5	D20	natural abundance		7 %

14 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance III HD - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	Aq1974	[U-100% 13C; U-100% 15N]		0.332 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	H20	natural abundance		93 %
5	D20	natural abundance		7 %

15 2D (HB)CB(CGCD)HD

Instrument

Bruker Avance III HD - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	Aq1974	[U-100% 13C; U-100% 15N]		0.332 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	H20	natural abundance		93 %
5	D20	natural abundance		7 %

16 2D (HB)CB(CGCDCE)HE

Instrument

Bruker Avance III HD - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 273 K, pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	Aq1974	[U-100% 13C; U-100% 15N]		0.332 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	H20	natural abundance		93 %
5	D20	natural abundance		7 %

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr25530_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

None

Content subtype: bmr25530_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1049		94.2 (chain: 1, length: 86)
1	Chemical shift references	chemical_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 86, Sequence coverage: 94.2%
- Total number of assignments
  - ¹H chemical shifts: 587
  - ¹³C chemical shifts: 385
  - ¹⁵N chemical shifts: 77
- Completeness of assignments
  - Entity_assemble_ID: 1
- Peptide bond of PRO
- Tautomeric state of HIS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Keywords Aromatic Claw, Protein