BMRB Entry 30706

Title:
De novo designed Rossmann fold protein ROS2_49223
Deposition date:
2020-01-07
Original release date:
2020-08-14
Authors:
Pan, X.; Zhang, Y.; Kelly, M.; Kortemme, T.
Citation:

Citation: Pan, X.. "De novo designed Rossmann fold protein ROS2_49223"  .

Assembly members:

Assembly members:
entity_1, polymer, 124 residues, 14153.302 Da.

Natural source:

Natural source:   Common Name: not available   Taxonomy ID: 32630   Superkingdom: not available   Kingdom: not available   Genus/species: not available not available

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli K-12

Experimental source:

Natural source:   Common Name: not available   Taxonomy ID: 32630   Superkingdom: not available   Kingdom: not available   Genus/species: not available not available

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli K-12

Data sets:
Data typeCount
13C chemical shifts366
15N chemical shifts106
1H chemical shifts737

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 124 residues - 14153.302 Da.

1   METGLYSERSERHISHISHISHISHISHIS
2   SERSERGLYLEUVALPROARGGLYSERHIS
3   METTHRLEUPHEVALLEUILELEUSERASN
4   ASPLYSLYSLEUILEGLUGLUALAARGLYS
5   METALAGLULYSALAASNLEUILELEUILE
6   THRVALGLYASPGLUGLUGLULEULYSLYS
7   ALAILELYSLYSALAASPASPILEALALYS
8   LYSGLNASNSERSERGLUALALYSILELEU
9   ILELEULEUGLULYSPROVALSERPROGLU
10   TYRGLULYSLYSLEUGLNLYSTYRALAASP
11   ALAGLUVALARGVALARGTHRVALTHRSER
12   PROASPGLUALALYSARGTRPILELYSGLU
13   PHESERGLUGLU

Samples:

sample_1: de novo protein RO2_25, [U-99% 13C; U-99% 15N], 0.76 mM; potassium phosphate monobasic 21.1 mM; sodium phosphate dibasic 28.9 mM

sample_conditions_1: ionic strength: 0 M; pH: 7.0; pressure: 1 atm; temperature: 300 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1

Software:

TopSpin v4.0.6, Bruker Biospin - collection

NMRPipe v9.8, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

CcpNmr Analysis v2.4.2, CCPN - chemical shift assignment, peak picking

ARIA v2.3.2, Linge, O'Donoghue and Nilges - structure calculation

CNS v1.21, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

NMR spectrometers:

  • Bruker AVANCE 800 MHz
  • Bruker DRX 500 MHz

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