1HZS

Crystal structure of a peptide nucleic acid duplex (BT-PNA) containing a bicyclic analogue of thymine

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.82 Å
  • R-Value Free: 0.264 
  • R-Value Work: 0.208 

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This is version 2.0 of the entry. See complete history. 


Literature

1,8-Naphthyridin-2(1H)-ones. Novel Bicyclic and Tricyclic Analogues of Thymine in Peptide Nucleic Acids (PNAs)

Eldrup, A.B., Nielsen, B.B., Haaima, G., Rasmussen, H., Kastrup, J.S., Christensen, C., Nielsen, P.E.

(2001) European J Org Chem 9: 1781-1790


Macromolecules

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Entity ID: 1
MoleculeChains LengthOrganismImage
PEPTIDE NUCLEIC ACID
A, B, C, D
8N/A
Sequence Annotations
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  • Reference Sequence
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.82 Å
  • R-Value Free: 0.264 
  • R-Value Work: 0.208 
  • Space Group: P 21 21 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 30.34α = 90
b = 45β = 90
c = 49.28γ = 90
Software Package:
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
X-PLORrefinement

Structure Validation

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Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2001-07-26
    Type: Initial release
  • Version 1.1: 2008-04-27
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Non-polymer description, Version format compliance
  • Version 1.3: 2023-08-09
    Changes: Data collection, Database references, Derived calculations, Refinement description
  • Version 2.0: 2023-11-15
    Changes: Atomic model, Data collection, Derived calculations