3ODV | pdb_00003odv

X-ray structure of kaliotoxin by racemic protein crystallography

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 0.95 Å
  • R-Value Free: 
    0.203 (Depositor), 0.210 (DCC) 
  • R-Value Work: 
    0.188 (Depositor), 0.190 (DCC) 
  • R-Value Observed: 
    0.189 (Depositor) 

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This is version 1.3 of the entry. See complete history. 


Literature

Total chemical synthesis and X-ray structure of kaliotoxin by racemic protein crystallography.

Pentelute, B.L., Mandal, K., Gates, Z.P., Sawaya, M.R., Yeates, T.O., Kent, S.B.

(2010) Chem Commun (Camb) 46: 8174-8176

  • DOI: https://doi.org/10.1039/c0cc03148h
  • Primary Citation of Related Structures:  
    3ODV

  • PubMed Abstract: 

    Here we report the total synthesis of kaliotoxin by 'one pot' native chemical ligation of three synthetic peptides. A racemic mixture of D- and L-kaliotoxin synthetic protein molecules gave crystals in the centrosymmetric space group P1 that diffracted to atomic-resolution (0.95 Å), enabling the X-ray structure of kaliotoxin to be determined by direct methods.

    • Organizational Affiliation: 

    Department of Chemistry, Institute for Biophysical Dynamics, The University of Chicago, Chicago, Illinois 60637, USA.


Macromolecules
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(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Potassium channel toxin alpha-KTx 3.1
A, B
38Androctonus mauritanicus mauritanicusMutation(s): 0 
UniProt
Find proteins for P24662 (Androctonus mauritanicus mauritanicus)
Explore P24662 
Go to UniProtKB:  P24662
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP24662
Sequence Annotations
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  • Reference Sequence
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 0.95 Å
  • R-Value Free:  0.203 (Depositor), 0.210 (DCC) 
  • R-Value Work:  0.188 (Depositor), 0.190 (DCC) 
  • R-Value Observed: 0.189 (Depositor) 
Space Group: P -1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 25.15α = 109.39
b = 30.511β = 97.39
c = 41.097γ = 97.09
Software Package:
Software NamePurpose
SHELXDphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling

Structure Validation

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View more in-depth experimental data
Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2010-10-20
    Type: Initial release
  • Version 1.1: 2011-07-13
    Changes: Version format compliance
  • Version 1.2: 2012-03-28
    Changes: Other
  • Version 1.3: 2024-10-16
    Changes: Data collection, Database references, Derived calculations, Structure summary