BMRB Entry 34718

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34718
MolProbity Validation Chart

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Title:
Solution NMR structure of the HTH_8cm consensus miniprotein in 30% TFE at 278K
Deposition date:
2022-03-24
Original release date:
2022-04-01
Authors:
Socha, O.; Jakubec, D.
Citation:

Citation: Jakubec, D.; Bednarova, L.; Postova, L.; Socha, O.; Budesinsky, M.; Vondrasek, J.. "Consensus design of structured miniproteins using spectral analysis of domain residue interaction networks"  .

Assembly members:

Assembly members:
entity_1, polymer, 25 residues, 2795.275 Da.

Natural source:

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

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: ALERTGGNKSKAARLLGISR RTLYR

Data sets:
Data typeCount
13C chemical shifts93
15N chemical shifts24
1H chemical shifts180

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 25 residues - 2795.275 Da.

1   ALALEUGLUARGTHRGLYGLYASNLYSSER
2   LYSALAALAARGLEULEUGLYILESERARG
3   ARGTHRLEUTYRARG

Samples:

sample_1: D2O, [U-2H], 5 % v/v; TFE, [U-2H], 30 % v/v; HTH_8cm 8.6 mg/uL

sample_conditions_1: ionic strength: 0 Not defined; pH: 2.7; pressure: 1 atm; temperature: 278 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
1Hsample_1isotropicsample_conditions_1
13Csample_1isotropicsample_conditions_1
2D 1H-13C HMBCsample_1isotropicsample_conditions_1

Software:

X-PLOR NIH v2.44, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure calculation

CcpNmr Analysis v2.4., CCPN - chemical shift assignment, peak picking

TALOS-N, Yang Shen, Ad Bax - structure calculation

NMR spectrometers:

  • Bruker AVANCE III HD 600 MHz

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