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BMRB: 30128

5KPE

Solution NMR Structure of Denovo Beta Sheet Design Protein, Northeast Structural Genomics Consortium (NESG) Target OR664

Authors

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

Assembly

De novo Beta Sheet Design Protein OR664

Entity

1. De novo Beta Sheet Design Protein OR664 (polymer, Thiol state: not present), 120 monomers, 13574.83 Da Detail

MQDIVEAAKQ AAIAIFQLWK NPTDPEAQEL LNKILSPDVL DQVREHAREL QKQGIHFEVK RVEVTTDGNT VNVTVELEET TGGTTTNTTY ELRFEVDGDT IRRVTVTQNG GSLEHHHHHH

Formula weight

13574.83 Da

Source organism

synthetic construct

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 94.2 %, Completeness: 84.3 %, Completeness (bb): 77.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	84.3 % (1156 of 1371)	91.1 % (643 of 706)	73.5 % (392 of 533)	91.7 % (121 of 132)
Backbone	77.6 % (554 of 714)	90.2 % (220 of 244)	64.3 % (227 of 353)	91.5 % (107 of 117)
Sidechain	92.1 % (709 of 770)	91.6 % (423 of 462)	92.8 % (272 of 293)	93.3 % (14 of 15)
Aromatic	65.9 % (54 of 82)	65.9 % (27 of 41)	65.0 % (26 of 40)	100.0 % (1 of 1)
Methyl	100.0 % (152 of 152)	100.0 % (76 of 76)	100.0 % (76 of 76)

1. entity 1

MQDIVEAAKQ AAIAIFQLWK NPTDPEAQEL LNKILSPDVL DQVREHAREL QKQGIHFEVK RVEVTTDGNT VNVTVELEET TGGTTTNTTY ELRFEVDGDT IRRVTVTQNG GSLEHHHHHH

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±0.2) K, pH 7.4 (±0.05), Details 1.27 mM [U-99% 13C; U-99% 15N] OR664, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	OR664	[U-99% 13C; U-99% 15N]	1.27 (±0.1) mM
2	NaCl	natural abundance	137 mM
3	KCl	natural abundance	2.7 mM
4	Na2HPO4	natural abundance	10 mM
5	KH2PO4	natural abundance	1.8 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: 2 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: 2 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: -0.16 ppm, Outliers: 6 Detail

Protein Blocks Logo

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

Release date

2016-09-15

Citation

Principles for designing proteins with cavities formed by curved β sheets
Dou, J., Marcos, E., Basanta, B., Chidyausiku, T.M., Tang, Y., Oberdorfer, G., Liu, G., Swapna, G.V., Guan, R., Silva, D.A., 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 OR664, : 1 entities Detail

Experiments performed 7 experiments Detail

1 2D 1H-15N HSQC