BMRBj - BMREntryMaster

Found 1 Document (0.618 seconds)

BMRB: 34518

6Z35

De-novo Maquette 2 protein with buried ion-pair

Authors

Baumgart, M., Roepke, M., Muehlbauer, M., Asami, S., Mader, S., Fredriksson, K., Groll, M., Gamiz-Hernandez, A.P., Kaila, V.R.I.

Assembly

Maquette 2-1ip

Entity

1. Maquette 2-1ip (polymer, Thiol state: not present), 109 monomers, 12910.05 Da Detail

SEFEKLRQTG DELVQAEQRL REIFDKGDDD SLEQVLEEIE ELIQKHRQLF DNRQEAADTE AAKQGDQWVQ LKQRFREAID KGDKDSLEQL LEELEQALQK IRELAEKKN

Formula weight

12910.05 Da

Source organism

synthetic construct

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 98.9 %, Completeness (bb): 99.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	98.9 % (1323 of 1338)	99.0 % (703 of 710)	100.0 % (494 of 494)	94.0 % (126 of 134)
Backbone	99.7 % (652 of 654)	99.1 % (220 of 222)	100.0 % (323 of 323)	100.0 % (109 of 109)
Sidechain	98.4 % (776 of 789)	99.0 % (483 of 488)	100.0 % (276 of 276)	68.0 % (17 of 25)
Aromatic	100.0 % (56 of 56)	100.0 % (28 of 28)	100.0 % (27 of 27)	100.0 % (1 of 1)
Methyl	100.0 % (108 of 108)	100.0 % (54 of 54)	100.0 % (54 of 54)

1. entity 1

SEFEKLRQTG DELVQAEQRL REIFDKGDDD SLEQVLEEIE ELIQKHRQLF DNRQEAADTE AAKQGDQWVQ LKQRFREAID KGDKDSLEQL LEELEQALQK IRELAEKKN

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 800 uM [U-13C; U-15N] Maquette 2-1ip, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Maquette 2-1ip	[U-13C; U-15N]		800 uM

Release date

2020-07-13

Citation

Design of buried charged networks in artificial proteins
Baumgart, M., Roepke, M., Muehlbauer, M., Asami, S., Mader, S., Fredriksson, K., Groll, M., Gamiz-Hernandez, A.P., Kaila, V.R.I.
Nat. Commun. (2021), 12, 1895-1895, PubMed 33767131 , DOI 10.1038/s41467-021-21909-7 , Abstract

Related entities 1. Maquette 2-1ip, : 1 : 2 : 26 entities Detail

Experiments performed 19 experiments Detail

1 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 950 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 800 uM [U-13C; U-15N] Maquette 2-1ip, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Maquette 2-1ip	[U-13C; U-15N]		800 uM

2 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE III - 950 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 800 uM [U-13C; U-15N] Maquette 2-1ip, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Maquette 2-1ip	[U-13C; U-15N]		800 uM

3 3D 1H-13C NOESY aromatic

Instrument

Bruker AVANCE III - 950 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 800 uM [U-13C; U-15N] Maquette 2-1ip, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Maquette 2-1ip	[U-13C; U-15N]		800 uM

4 3D HNCA

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 800 uM [U-13C; U-15N] Maquette 2-1ip, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Maquette 2-1ip	[U-13C; U-15N]		800 uM

5 3D HN(CO)CA

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 800 uM [U-13C; U-15N] Maquette 2-1ip, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Maquette 2-1ip	[U-13C; U-15N]		800 uM

6 3D HNCO

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 800 uM [U-13C; U-15N] Maquette 2-1ip, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Maquette 2-1ip	[U-13C; U-15N]		800 uM

7 3D HN(CA)CO

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 800 uM [U-13C; U-15N] Maquette 2-1ip, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Maquette 2-1ip	[U-13C; U-15N]		800 uM

8 3D HNCACB

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 800 uM [U-13C; U-15N] Maquette 2-1ip, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Maquette 2-1ip	[U-13C; U-15N]		800 uM

9 3D CBCA(CO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 800 uM [U-13C; U-15N] Maquette 2-1ip, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Maquette 2-1ip	[U-13C; U-15N]		800 uM

10 3D HBHA(CO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 800 uM [U-13C; U-15N] Maquette 2-1ip, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Maquette 2-1ip	[U-13C; U-15N]		800 uM

11 3D H(CCO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 800 uM [U-13C; U-15N] Maquette 2-1ip, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Maquette 2-1ip	[U-13C; U-15N]		800 uM

12 3D CC(CO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 800 uM [U-13C; U-15N] Maquette 2-1ip, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Maquette 2-1ip	[U-13C; U-15N]		800 uM

13 3D HCCH-TOCSY

Instrument

Bruker AVANCE III - 950 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 800 uM [U-13C; U-15N] Maquette 2-1ip, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Maquette 2-1ip	[U-13C; U-15N]		800 uM

14 3D HCCH-TOCSY

Instrument

Bruker AVANCE III - 950 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 800 uM [U-13C; U-15N] Maquette 2-1ip, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Maquette 2-1ip	[U-13C; U-15N]		800 uM

15 2D (HB)CB(CGCD)HD

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 800 uM [U-13C; U-15N] Maquette 2-1ip, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Maquette 2-1ip	[U-13C; U-15N]		800 uM

16 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 800 uM [U-13C; U-15N] Maquette 2-1ip, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Maquette 2-1ip	[U-13C; U-15N]		800 uM

17 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 800 uM [U-13C; U-15N] Maquette 2-1ip, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Maquette 2-1ip	[U-13C; U-15N]		800 uM

18 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 950 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 800 uM [U-13C; U-15N] Maquette 2-1ip, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Maquette 2-1ip	[U-13C; U-15N]		800 uM

19 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 950 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 800 uM [U-13C; U-15N] Maquette 2-1ip, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Maquette 2-1ip	[U-13C; U-15N]		800 uM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34518_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	OK

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr34518_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	1438		100.0 (chain: 1, length: 109)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 109, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 818
  - ¹³C chemical shifts: 494
  - ¹⁵N chemical shifts: 126
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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 DE NOVO PROTEIN, PROTEIN