3JXQ

X-Ray structure of r[CGCG(5-fluoro)CG]2

PDB DOI: https://doi.org/10.2210/pdb3JXQ/pdb
NAKB: 3JXQ

Classification: RNA
Mutation(s): No

Deposited: 2009-09-21 Released: 2010-02-09
Deposition Author(s): Adamiak, D.A., Milecki, J., Adamiak, R.W., Rypniewski, W.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.45 Å
R-Value Free: 0.205
R-Value Work: 0.171
R-Value Observed: 0.172

wwPDB Validation 3D Report Full Report

This is version 1.2 of the entry. See complete history.

Literature

The hydration and unusual hydrogen bonding in the crystal structure of an RNA duplex containing alternating CG base pairs

Adamiak, D.A., Milecki, J., Adamiak, R.W., Rypniewski, W.

(2010) New J Chem 34: 903-909

DOI: https://doi.org/10.1039/b9nj00601j

Macromolecule Content

Total Structure Weight: 7.79 kDa
Atom Count: 646
Modelled Residue Count: 24
Deposited Residue Count: 24
Unique nucleic acid chains: 1

Macromolecules

Find similar nucleic acids by: Sequence | 3D Structure

Entity ID: 1
Molecule	Chains	Length	Organism	Image
r[CGCG(5-fluoro)CG]2	A, B, C [auth K], D [auth L]	6	N/A
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 1 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
MG Query on MG Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain F [auth B] SDF format, chain G [auth K] SDF format, chain H [auth L] MOL2 format, chain E [auth A] MOL2 format, chain F [auth B] MOL2 format, chain G [auth K] MOL2 format, chain H [auth L]	E [auth A], F [auth B], G [auth K], H [auth L]	MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N		Interactions Focus chain E [auth A] Focus chain F [auth B] Focus chain G [auth K] Focus chain H [auth L] Interactions & Density Focus chain E [auth A] Focus chain F [auth B] Focus chain G [auth K] Focus chain H [auth L]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 1.45 Å
R-Value Free: 0.205
R-Value Work: 0.171
R-Value Observed: 0.172
Space Group: P 1

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 21.224	α = 97.56
b = 26.486	β = 105.47
c = 29.31	γ = 109.38

Software Package:

Software Name	Purpose
MAR345dtb	data collection
MOLREP	phasing
REFMAC	refinement
DENZO	data reduction
SCALEPACK	data scaling

Structure Validation

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Entry History

Deposition Data

Released Date: 2010-02-09

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2010-02-09
Type: Initial release
Version 1.1: 2011-07-13
Changes: Version format compliance
Version 1.2: 2024-02-21
Changes: Data collection, Database references, Derived calculations

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