BMRB Entry 18729

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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/BMR18729
MolProbity Validation Chart

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Title:
S64
Deposition date:
2012-09-19
Original release date:
2013-01-09
Authors:
Loening, Nikolaus; Wilson, Zachary; Zobel-Thropp, Pamela; Binford, Greta
Citation:

Citation: Loening, Nikolaus; Wilson, Zachary; Zobel-Thropp, Pamela; Binford, Greta. "Solution Structures of Two Homologous Venom Peptides from Sicarius dolichocephalus."  PLoS ONE 8, e54401-e54401 (2013).
PubMed: 23342149

Assembly members:

Assembly members:
S64, polymer, 32 residues, 3557.9088 Da.

Natural source:

Natural source:   Common Name: spiders   Taxonomy ID: 571538   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Sicarius dolichocephalus

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
S64: SECVENGGFCPDPEKMGDWC CGRCIRNECRNG

Data typeCount
13C chemical shifts126
15N chemical shifts32
1H chemical shifts187

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1S641

Entities:

Entity 1, S64 32 residues - 3557.9088 Da.

0Ser is an expression artifact

1   SERGLUCYSVALGLUASNGLYGLYPHECYS
2   PROASPPROGLULYSMETGLYASPTRPCYS
3   CYSGLYARGCYSILEARGASNGLUCYSARG
4   ASNGLY

Samples:

sample_new_2: S64, [U-13C; U-15N], 0.25 ± 0.05 mM

15N: S64, [U-98% 15N], 0.15 ± 5e-05 mM

13C_15N: S64, [U-98% 15N], 0.25 ± 5e-05 mM

sample_new_1: S64, [U-13C; U-15N], 0.15 ± 0.05 mM

Standard: ionic strength: 0.020 M; pH: 7.400; pressure: 1.000 atm; temperature: 300.000 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQC/HMQC15NisotropicStandard
3D HNCACB13C_15NisotropicStandard
HNcoCACB (H[N[co[{CA|ca[C]}]]])13C_15NisotropicStandard
3D HNCO13C_15NisotropicStandard
3D HBHA(CO)NH13C_15NisotropicStandard
HNCACO (HNcaCO)13C_15NisotropicStandard
HCCoNNH (HccoNH)13C_15NisotropicStandard
3D C(CO)NH13C_15NisotropicStandard
2D 1H-1H TOCSY13C_15NisotropicStandard
2D 1H-1H NOESY13C_15NisotropicStandard
2D 1H-13C HSQC/HMQC13C_15NisotropicStandard
2D 1H-13C HSQC/HMQC13C_15NisotropicStandard
2D 1H-15N HSQC/HMQC13C_15NisotropicStandard
13C HSQC-NOESY (H[{N|C}]_H.through-space)13C_15NisotropicStandard
15N HSQC-NOESY (H[{N|C}]_H.through-space)13C_15NisotropicStandard
2D 1H-1H NOESY13C_15NisotropicStandard
2D 1H-1H TOCSY13C_15NisotropicStandard
15N HMQCsample_new_1solutionStandard
1H NOESYsample_new_2solutionStandard
1H TOCSYsample_new_2solutionStandard
CCCONNHsample_new_2solutionStandard
HBHACONNHsample_new_2solutionStandard
HCCONNHsample_new_2solutionStandard
HNCACBsample_new_2solutionStandard
HNCACOsample_new_2solutionStandard
HNCOsample_new_2solutionStandard
HNCOCACBsample_new_2solutionStandard

Software:

ARIA v2.3.2, Rieping W., Habeck M., Bardiaux B., Bernard A., Malliavin T.E., Nilges M. - NOE assignment, structure calculation

AutoDep v4.3, PDBe - chemical shift assignment

CNS_1.2_PATCH_LEVEL v1, Brunger, Adams, Clore, Gros, Nilges and Read - chemical shift assignment

ANALYSIS v2.2, CCPN - chemical shift assignment, project management

TALOS+ v3.60F1, Yang Shen, Frank Delaglio, Gabriel Cornilescu, and Ad Bax - protein backbone dihedral angle prediction

TALOSPLUS_3.60F1 vany, Cornilescu, Delaglio and Bax - data analysis

NMR spectrometers:

  • Bruker Avance 750 MHz
  • Bruker DRX 600 MHz
  • Bruker Avance 600 MHz
  • Bruker AVANCE, DMX 750 MHz

Related Database Links:

PDB

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