BMRB Entry 30186

Title:
NMR structure of holo-PS1
Deposition date:
2016-09-28
Original release date:
2017-08-03
Authors:
Polizzi, N.; Wu, Y.
Citation:

Citation: Polizzi, Nicholas; Wu, Yibing; Lemmin, Thomas; Maxwell, Alison; Zhang, Shao-Qing; Rawson, Jeff; Beratan, David; Therien, Michael; DeGrado, William. "De novo design of a hyperstable non-natural protein-ligand complex with sub-angstrom accuracy."  Nat. Chem. 9, 1157-1164 (2017).
PubMed: 29168496

Assembly members:

Assembly members:
entity_1, polymer, 109 residues, 12965.262 Da.
entity_7BU, non-polymer, 645.737 Da.

Natural source:

Natural source:   Common Name: E. coli   Taxonomy ID: 562   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Escherichia coli

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Data sets:
Data typeCount
13C chemical shifts377
15N chemical shifts129
1H chemical shifts820

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_7BU2

Entities:

Entity 1, entity_1 109 residues - 12965.262 Da.

1   SERGLUPHEGLULYSLEUARGGLNTHRGLY
2   ASPGLULEUVALGLNALAPHEGLNARGLEU
3   ARGGLUILEPHEASPLYSGLYASPASPASP
4   SERLEUGLUGLNVALLEUGLUGLUILEGLU
5   GLULEUILEGLNLYSHISARGGLNLEUPHE
6   ASPASNARGGLNGLUALAALAASPTHRGLU
7   ALAALALYSGLNGLYASPGLNTRPVALGLN
8   LEUPHEGLNARGPHEARGGLUALAILEASP
9   LYSGLYASPLYSASPSERLEUGLUGLNLEU
10   LEUGLUGLULEUGLUGLNALALEUGLNLYS
11   ILEARGGLULEUALAGLULYSLYSASN

Entity 2, entity_7BU - C24 H8 F12 N4 Zn - 645.737 Da.

1   7BU

Samples:

sample_1: holo-PS1, [U-100% 13C; U-100% 15N], 780 uM; NaCl 100 mM; NaPi 50 mM

sample_2: holo-PS1, [U-10% 13C; U-100% 15N], 780 uM; NaCl 100 mM; NaPi 50 mM

sample_conditions_1: ionic strength: 150 mM; pH: 7.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
3D HNCACBsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D CO(CA)NHsample_1isotropicsample_conditions_1
3D CCH-TOCSYsample_1isotropicsample_conditions_1
3D simultaneous NOESYsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1

Software:

AutoAssign, Zimmerman, Moseley, Kulikowski and Montelione - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

TALOS, Cornilescu, Delaglio and Bax - data analysis

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement

XEASY, Bartels et al. - peak picking

NMR spectrometers:

  • Bruker AvanceII 900 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks