BMRB: 30186

NMR structure of holo-PS1

Authors

Polizzi, N.F., Wu, Y.

Assembly

PS1

Entity

1. PS1, entity 1 (polymer, Thiol state: not present), 109 monomers, 12947.12 Da Detail

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2. PS1, entity 7BU (non-polymer), 645.737 Da

Total weight

13592.857 Da

Max. entity weight

12947.12 Da

Source organism

Escherichia coli

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 99.1 %, Completeness: 89.4 %, Completeness (bb): 83.3 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	89.4 % (1196 of 1338)	96.5 % (687 of 712)	76.8 % (384 of 500)	99.2 % (125 of 126)
Backbone	83.3 % (545 of 654)	97.3 % (216 of 222)	68.4 % (221 of 323)	99.1 % (108 of 109)
Sidechain	95.1 % (750 of 789)	96.1 % (471 of 490)	92.9 % (262 of 282)	100.0 % (17 of 17)
Aromatic	85.5 % (65 of 76)	100.0 % (38 of 38)	70.3 % (26 of 37)	100.0 % (1 of 1)
Methyl	96.3 % (104 of 108)	96.3 % (52 of 54)	96.3 % (52 of 54)

1. entity 1

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Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 780 uM [U-100% 13C; U-100% 15N] holo-PS1, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	holo-PS1	[U-100% 13C; U-100% 15N]		780 uM
2	NaCl	natural abundance		100 mM
3	NaPi	natural abundance		50 mM

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 780 uM [10% 13C; U-100% 15N] holo-PS1, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
4	holo-PS1	[U-10% 13C; U-100% 15N]		780 uM
5	NaCl	natural abundance		100 mM
6	NaPi	natural abundance		50 mM

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LACS Plot; CA

Referencing offset: -0.22 ppm, Outliers: 5 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methylprotons	0.0 ppm	internal	indirect	0.2514495
1H	DSS	methylprotons	0.0 ppm	internal	direct	1.0
15N	DSS	methylprotons	0.0 ppm	internal	indirect	0.1013291

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LACS Plot; CB

Referencing offset: -0.22 ppm, Outliers: 5 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methylprotons	0.0 ppm	internal	indirect	0.2514495
1H	DSS	methylprotons	0.0 ppm	internal	direct	1.0
15N	DSS	methylprotons	0.0 ppm	internal	indirect	0.1013291

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LACS Plot; HA

Referencing offset: 0.0 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methylprotons	0.0 ppm	internal	indirect	0.2514495
1H	DSS	methylprotons	0.0 ppm	internal	direct	1.0
15N	DSS	methylprotons	0.0 ppm	internal	indirect	0.1013291

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Protein Blocks Logo

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

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Release date

2017-05-02

Citation

De novo design of a hyperstable non-natural protein-ligand complex with sub-Å accuracy
Polizzi, N.F., Wu, Y., Lemmin, T., Maxwell, A.M., Zhang, S.Q., Rawson, J., Beratan, D.N., Therien, M.J., DeGrado, W.F.
Nat. Chem. (2017), 9, 1157-1164, PubMed 29168496 , DOI 10.1038/nchem.2846 , Abstract

Related entities 1. PS1, entity 1, : 1 : 1 : 1 : 35 entities Detail

Experiments performed 8 experiments Detail