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BMRB: 30129

5KPH

Solution NMR Structure of Denovo Beta Sheet Design Protein, Northeast Structural Genomics Consortium (NESG) Target OR485

Authors

Tang, Y., Liu, G., Montelione, G.T., Northeast Structural Genomics Consortium (NESG), N.

Assembly

De novo Beta Sheet Design Protein OR485

Entity

1. De novo Beta Sheet Design Protein OR485 (polymer, Thiol state: not present), 85 monomers, 10074.20 Da Detail

MPSEEEEKRQ VKQVAKEKLL EQSPNSKVQV RRVQKQGNTI RVELELRTNG KKENYTVEVE RQGNTWTVKR ITRTVGSLEH HHHHH

Formula weight

10074.2 Da

Source organism

synthetic construct

Exptl. method

solution NMR

Refine. method

simulated annealing, distance geometry, molecular dynamics

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 92.9 %, Completeness: 87.6 %, Completeness (bb): 86.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	87.6 % (908 of 1037)	88.2 % (488 of 553)	87.1 % (338 of 388)	85.4 % (82 of 96)
Backbone	86.2 % (436 of 506)	87.2 % (150 of 172)	86.5 % (217 of 251)	83.1 % (69 of 83)
Sidechain	89.2 % (546 of 612)	88.7 % (338 of 381)	89.4 % (195 of 218)	100.0 % (13 of 13)
Aromatic	45.5 % (20 of 44)	45.5 % (10 of 22)	42.9 % (9 of 21)	100.0 % (1 of 1)
Methyl	100.0 % (84 of 84)	100.0 % (42 of 42)	100.0 % (42 of 42)

1. entity 1

MPSEEEEKRQ VKQVAKEKLL EQSPNSKVQV RRVQKQGNTI RVELELRTNG KKENYTVEVE RQGNTWTVKR ITRTVGSLEH HHHHH

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±0.2) K, pH 7.5 (±0.1), Details 0.80 mM [U-99% 13C; U-99% 15N] OR485, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	OR485	[U-99% 13C; U-99% 15N]		0.80 (±0.2) mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: -0.07 ppm, Outliers: 3 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: -0.07 ppm, Outliers: 3 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: -0.11 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: 0.43 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 5KPH, Strand ID: A Detail

Release date

2016-09-22

Citation

Principles for designing proteins with cavities formed by curved β sheets
Marcos, E., Basanta, B., Chidyausiku, T.M., Tang, Y., Oberdorfer, G., Liu, G., Swapna, G.V., Guan, R., Silva, D.A., Dou, J., Pereira, J.H., Xiao, R., Sankaran, B., Zwart, P.H., Montelione, G.T., Baker, D.
Science (2017), 355, 201-206, PubMed 28082595 , DOI 10.1126/science.aah7389 , Abstract

Related entities 1. De novo Beta Sheet Design Protein OR485, : 1 : 7 entities Detail

Experiments performed 7 experiments Detail

1 2D 1H-15N HSQC