BMRB Entry 30934

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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/BMR30934
MolProbity Validation Chart

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Title:
Solution NMR Structure of [D-Ala19]Crp4
Deposition date:
2021-07-07
Original release date:
2021-08-09
Authors:
Conibear, A.; Rosengren, K.
Citation:

Citation: Clark, R.; Phan, T.; Song, A.; Ouellette, A.; Conibear, A.; Rosengren, K.. "A conserved beta-bulge glycine residue facilitates folding and increases stability of the mouse alpha-defensin cryptdin-4"  Pept. Sci. 114, e24250-e24250 (2022).

Assembly members:

Assembly members:
entity_1, polymer, 32 residues, 3785.636 Da.

Natural source:

Natural source:   Common Name: Mouse   Taxonomy ID: 10090   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Mus musculus

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GLLCYCRKGHCKRGERVRXT CGIRFLYCCPRR

Data sets:
Data typeCount
13C chemical shifts91
15N chemical shifts30
1H chemical shifts226

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 32 residues - 3785.636 Da.

1   GLYLEULEUCYSTYRCYSARGLYSGLYHIS
2   CYSLYSARGGLYGLUARGVALARGDALTHR
3   CYSGLYILEARGPHELEUTYRCYSCYSPRO
4   ARGARG

Samples:

sample_1: [D-Ala19]Crp4 1 mg/mL; DSS 1 mM

sample_2: [D-Ala19]Crp4 1 mg/mL; DSS 1 mM

sample_conditions_1: ionic strength: 0 mM; pH: 4; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
1Dsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_2isotropicsample_conditions_1

Software:

CARA, Keller and Wuthrich - chemical shift assignment, peak picking

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure calculation

TopSpin, Bruker Biospin - processing

NMR spectrometers:

  • Bruker AVANCE III 700 MHz

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