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- PDB-1y86: Crystal structure of the A-DNA GCGTAT*CGC with a 2'-O-[2-(fluoro)... -

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Basic information

Entry
Database: PDB / ID: 1y86
TitleCrystal structure of the A-DNA GCGTAT*CGC with a 2'-O-[2-(fluoro)ethyl] Thymidine (T*)
Components5'-D(*GP*CP*GP*TP*AP*(125)P*AP*CP*GP*C)-3'
KeywordsDNA / A-DNA / O2'-modification / decamer
Function / homologyDNA
Function and homology information
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 1.7 Å
AuthorsEgli, M. / Minasov, G. / Tereshko, V. / Pallan, P.S. / Teplova, M. / Inamati, G.B. / Lesnik, E.A. / Owens, S.R. / Ross, B.S. / Prakash, T.P. / Manoharan, M.
CitationJournal: Biochemistry / Year: 2005
Title: Probing the Influence of Stereoelectronic Effects on the Biophysical Properties of Oligonucleotides: Comprehensive Analysis of the RNA Affinity, Nuclease Resistance, and Crystal Structure of ...Title: Probing the Influence of Stereoelectronic Effects on the Biophysical Properties of Oligonucleotides: Comprehensive Analysis of the RNA Affinity, Nuclease Resistance, and Crystal Structure of Ten 2'-O-Ribonucleic Acid Modifications.
Authors: Egli, M. / Minasov, G. / Tereshko, V. / Pallan, P.S. / Teplova, M. / Inamati, G.B. / Lesnik, E.A. / Owens, S.R. / Ross, B.S. / Prakash, T.P. / Manoharan, M.
History
DepositionDec 10, 2004Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 28, 2005Provider: repository / Type: Initial release
Revision 1.1Apr 30, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Aug 23, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag
Remark 600HETEROGEN 2'-O-FLUOROETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE is also known as 2'-O-FLUOROETHYL- ...HETEROGEN 2'-O-FLUOROETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE is also known as 2'-O-FLUOROETHYL-THYMIDINE-5'-MONOPHOSPHATE

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: 5'-D(*GP*CP*GP*TP*AP*(125)P*AP*CP*GP*C)-3'
B: 5'-D(*GP*CP*GP*TP*AP*(125)P*AP*CP*GP*C)-3'


Theoretical massNumber of molelcules
Total (without water)6,2142
Polymers6,2142
Non-polymers00
Water1,820101
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)25.263, 44.184, 45.392
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121
DetailsChains A and B form duplex

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Components

#1: DNA chain 5'-D(*GP*CP*GP*TP*AP*(125)P*AP*CP*GP*C)-3'


Mass: 3107.048 Da / Num. of mol.: 2 / Source method: obtained synthetically
#2: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 101 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.04 Å3/Da / Density % sol: 39.66 %
Crystal growTemperature: 295 K / Method: vapor diffusion, hanging drop / pH: 7
Details: 10%MPD, 40mM Na-Cacodilate, 12 mM Spermine, 80mM NaCL, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Components of the solutions
IDNameCrystal-IDSol-ID
1MPD11
2Na Cacodilate11
3Spermine11
4NaCL11
5H2O11
6MPD1
7Na Cacodilate1
8NaCL1

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Data collection

DiffractionMean temperature: 110 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU RU200 / Wavelength: 1.5418
DetectorType: RIGAKU RAXIS IIC / Detector: IMAGE PLATE / Date: Aug 13, 1998 / Details: Mirrors
RadiationMonochromator: No / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 1.7→30 Å / Num. all: 5893 / Num. obs: 5893 / % possible obs: 98.3 % / Observed criterion σ(I): -3 / Redundancy: 8 % / Rmerge(I) obs: 0.074 / Net I/σ(I): 25.2
Reflection shellResolution: 1.7→1.76 Å / Redundancy: 4 % / Rmerge(I) obs: 0.281 / Mean I/σ(I) obs: 4.6 / Num. unique all: 499 / % possible all: 87.4

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Processing

Software
NameClassification
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
CNSrefinement
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: pdb entry 410D

410d


Resolution: 1.7→20 Å / Isotropic thermal model: Isotropic / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0
Details: Conjugate gradient refinement using maximum likelihood target for amplitudes
RfactorNum. reflection% reflectionSelection details
Rfree0.1886 623 -Random
Rwork0.1707 ---
all-5758 --
obs-5758 96.8 %-
Displacement parametersBiso mean: 23.7 Å2
Baniso -1Baniso -2Baniso -3
1--2.69 Å20 Å20 Å2
2---2.393 Å20 Å2
3---5.083 Å2
Refinement stepCycle: LAST / Resolution: 1.7→20 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms0 412 0 103 515
Refine LS restraints
Refine-IDTypeDev ideal
X-RAY DIFFRACTIONc_angle_d0.0092
X-RAY DIFFRACTIONc_angle_deg1.41
LS refinement shellResolution: 1.7→1.75 Å
RfactorNum. reflection% reflection
Rfree0.3169 49 -
Rwork0.2466 --
obs--86.4 %

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