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- PDB-9clu: [Q:(Au+)3:F_pH11] Metal-mediated DNA base pair in a self-assembli... -

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Basic information

Entry
Database: PDB / ID: 9clu
Title[Q:(Au+)3:F_pH11] Metal-mediated DNA base pair in a self-assembling rhombohedral lattice
Components
  • (DNA) x 2
  • DNA (5'-D(P*CP*TP*GP*AP*TP*GP*T)-3')
  • DNA (5'-D(P*GP*GP*CP*TP*GP*CP*T)-3')
KeywordsDNA / Tensegrity triangle / mmDNA / thiopurine / Au
Function / homology: / DNA / DNA (> 10)
Function and homology information
Biological speciessynthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 5.75 Å
AuthorsImstepf, L. / Vecchioni, S. / Sha, R. / Ohayon, Y.P. / Woloszyn, K.
Funding support United States, 4items
OrganizationGrant numberCountry
Office of Naval Research (ONR)N000141912596 United States
Department of Energy (DOE, United States)DE-SC0007991 United States
National Science Foundation (NSF, United States)CCF-2106790 United States
National Science Foundation (NSF, United States)GCR-2317843 United States
CitationJournal: To Be Published
Title: Thioguanine metal base pairs
Authors: Imstepf, L. / Vecchioni, S.
History
DepositionJul 12, 2024Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 16, 2025Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: DNA
B: DNA
C: DNA (5'-D(P*GP*GP*CP*TP*GP*CP*T)-3')
D: DNA (5'-D(P*CP*TP*GP*AP*TP*GP*T)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)13,4357
Polymers12,8454
Non-polymers5913
Water00
1
A: DNA
B: DNA
C: DNA (5'-D(P*GP*GP*CP*TP*GP*CP*T)-3')
D: DNA (5'-D(P*CP*TP*GP*AP*TP*GP*T)-3')
hetero molecules

A: DNA
B: DNA
C: DNA (5'-D(P*GP*GP*CP*TP*GP*CP*T)-3')
D: DNA (5'-D(P*CP*TP*GP*AP*TP*GP*T)-3')
hetero molecules

A: DNA
B: DNA
C: DNA (5'-D(P*GP*GP*CP*TP*GP*CP*T)-3')
D: DNA (5'-D(P*CP*TP*GP*AP*TP*GP*T)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)40,30621
Polymers38,53412
Non-polymers1,7739
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_555-y,x-y,z1
crystal symmetry operation3_555-x+y,-x,z1
Unit cell
Length a, b, c (Å)105.353, 105.353, 99.260
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number146
Space group name H-MH3
Space group name HallH3
Symmetry operation#1: x,y,z
#2: -y,x-y,z
#3: -x+y,-x,z
#4: x+1/3,y+2/3,z+2/3
#5: -y+1/3,x-y+2/3,z+2/3
#6: -x+y+1/3,-x+2/3,z+2/3
#7: x+2/3,y+1/3,z+1/3
#8: -y+2/3,x-y+1/3,z+1/3
#9: -x+y+2/3,-x+1/3,z+1/3

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Components

#1: DNA chain DNA


Mass: 6504.264 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#2: DNA chain DNA


Mass: 2082.467 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#3: DNA chain DNA (5'-D(P*GP*GP*CP*TP*GP*CP*T)-3')


Mass: 2129.409 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#4: DNA chain DNA (5'-D(P*CP*TP*GP*AP*TP*GP*T)-3')


Mass: 2128.421 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#5: Chemical ChemComp-AU / GOLD ION


Mass: 196.967 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Au / Feature type: SUBJECT OF INVESTIGATION
Has ligand of interestY
Has protein modificationN

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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: 8.25 Å3/Da / Density % sol: 85.1 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / Details: 100 mM MOPS, 1.25 M magnesium sulfate / Temp details: 338-293 degrees C at 0.4 degrees C/hour

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: NSLS-II / Beamline: 17-ID-1 / Wavelength: 0.9201 Å
DetectorType: DECTRIS EIGER2 X 9M / Detector: PIXEL / Date: Mar 23, 2024
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9201 Å / Relative weight: 1
ReflectionResolution: 5.747→67.172 Å / Num. obs: 2656 / % possible obs: 83.8 % / Redundancy: 2.9 % / Biso Wilson estimate: 163.13 Å2 / CC1/2: 0.97 / Net I/σ(I): 3.8
Reflection shell
Resolution (Å)Num. unique obsCC1/2Diffraction-ID
5.747-6.7154900.4061
10.795-67.1725110.971

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
autoPROCdata reduction
STARANISOdata scaling
AutoSolphasing
RefinementMethod to determine structure: SAD / Resolution: 5.75→52.68 Å / SU ML: 0 / Cross valid method: FREE R-VALUE / σ(F): 1.98 / Phase error: 29.7418
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.1974 72 3.96 %
Rwork0.1761 1747 -
obs0.1763 1819 77.4 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 327.67 Å2
Refinement stepCycle: LAST / Resolution: 5.75→52.68 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms0 572 291 0 863
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0053961
X-RAY DIFFRACTIONf_angle_d0.92091476
X-RAY DIFFRACTIONf_chiral_restr0.0392159
X-RAY DIFFRACTIONf_plane_restr0.003542
X-RAY DIFFRACTIONf_dihedral_angle_d36.2796435
LS refinement shellResolution: 5.75→52.68 Å
RfactorNum. reflection% reflection
Rfree0.1974 72 -
Rwork0.1761 1747 -
obs--77.4 %

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