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BMRB: 30527

6MSP

De novo Designed Protein Foldit3

Authors

Liu, G., Ishida, Y., Swapna, G.V.T., Kleinfelter, S., Koepnick, B., Baker, D., Montelione, G.T.

Assembly

De novo Designed Protein Foldit3

Entity

1. De novo Designed Protein Foldit3 (polymer, Thiol state: not present), 97 monomers, 11700.86 Da Detail

MGHHHHHHEN LYFQSHMTDE LLERLRQLFE ELHERGTEIV VEVHINGERD EIRVRNISKE ELKKLLERIR EKIEREGSSE VEVNVHSGGQ TWTFNEK

Formula weight

11700.86 Da

Source organism

synthetic construct

Exptl. method

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 91.8 %, Completeness: 77.1 %, Completeness (bb): 73.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	77.1 % (908 of 1177)	82.7 % (513 of 620)	67.0 % (302 of 451)	87.7 % (93 of 106)
Backbone	73.4 % (427 of 582)	85.5 % (171 of 200)	60.4 % (172 of 285)	86.6 % (84 of 97)
Sidechain	81.2 % (557 of 686)	81.4 % (342 of 420)	80.2 % (206 of 257)	100.0 % (9 of 9)
Aromatic	40.0 % (36 of 90)	40.0 % (18 of 45)	38.6 % (17 of 44)	100.0 % (1 of 1)
Methyl	100.0 % (96 of 96)	100.0 % (48 of 48)	100.0 % (48 of 48)

1. entity 1

MGHHHHHHEN LYFQSHMTDE LLERLRQLFE ELHERGTEIV VEVHINGERD EIRVRNISKE ELKKLLERIR EKIEREGSSE VEVNVHSGGQ TWTFNEK

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.3 mM [U-13C; U-15N] foldit3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	foldit3	[U-13C; U-15N]		0.3 (±0.05) mM

LACS Plot; CA

Referencing offset: -0.19 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: -0.19 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: -0.14 ppm, Outliers: 3 Detail

Protein Blocks Logo

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

Release date

2018-10-17

Citation

De novo protein design by citizen scientists
Koepnick, B., Flatten, J., Husain, T., Ford, A., Silva, D.A., Bick, M.J., Bauer, A., Liu, G., Ishida, Y., Boykov, A., Estep, R.D., Kleinfelter, S., Norgard-Solano, T., Wei, L., Players, F., Montelione, G.T., DiMaio, F., Popovic, Z., Khatib, F., Cooper, S., Baker, D.
Nature (2019), 570, 390-394, PubMed 31168091 , DOI 10.1038/s41586-019-1274-4 , Abstract

Related entities 1. De novo Designed Protein Foldit3, : 1 : 9 entities Detail

Experiments performed 8 experiments Detail

1 3D 1H-13C NOESY

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.3 mM [U-13C; U-15N] foldit3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	foldit3	[U-13C; U-15N]		0.3 (±0.05) mM

2 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.3 mM [U-13C; U-15N] foldit3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	foldit3	[U-13C; U-15N]		0.3 (±0.05) mM

3 3D HNCACB

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.3 mM [U-13C; U-15N] foldit3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	foldit3	[U-13C; U-15N]		0.3 (±0.05) mM

4 3D CBCA(CO)NH

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.3 mM [U-13C; U-15N] foldit3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	foldit3	[U-13C; U-15N]		0.3 (±0.05) mM

5 3D HNCO

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.3 mM [U-13C; U-15N] foldit3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	foldit3	[U-13C; U-15N]		0.3 (±0.05) mM

6 3D HCCH-TOCSY

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.3 mM [U-13C; U-15N] foldit3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	foldit3	[U-13C; U-15N]		0.3 (±0.05) mM

7 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.3 mM [U-13C; U-15N] foldit3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	foldit3	[U-13C; U-15N]		0.3 (±0.05) mM

8 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.3 mM [U-13C; U-15N] foldit3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	foldit3	[U-13C; U-15N]		0.3 (±0.05) mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30527_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: bmr30527_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	982		90.7 (chain: 1, length: 97)
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: 97, Sequence coverage: 90.7%
- Total number of assignments
  - ¹H chemical shifts: 605
  - ¹³C chemical shifts: 285
  - ¹⁵N chemical shifts: 92
- 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, de no designed foldit foldit3