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- PDB-5lfs: Lambda-[Ru(bpy)2(dppz)]2+ bound to brominated DNA -

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Basic information

Entry
Database: PDB / ID: 5lfs
TitleLambda-[Ru(bpy)2(dppz)]2+ bound to brominated DNA
Components
  • DNA (5'-D(*(CBR)P*GP*GP*C)-3')
  • DNA (5'-D(*GP*CP*CP*G)-3')
KeywordsDNA / ruthenium / intercalation / light-switch
Function / homology: / Delta-[Ru(bpy)2dppz]2+ / DNA
Function and homology information
Biological speciessynthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 1.85 Å
AuthorsHall, J.P. / Cardin, C.J.
Funding support United Kingdom, 2items
OrganizationGrant numberCountry
Biotechnology and Biological Sciences Research CouncilBB/K019279/1 United Kingdom
Biotechnology and Biological Sciences Research CouncilBB/M004635/1 United Kingdom
CitationJournal: Chemistry / Year: 2017
Title: Guanine Can Direct Binding Specificity of Ru-dipyridophenazine (dppz) Complexes to DNA through Steric Effects.
Authors: Hall, J.P. / Gurung, S.P. / Henle, J. / Poidl, P. / Andersson, J. / Lincoln, P. / Winter, G. / Sorensen, T. / Cardin, D.J. / Brazier, J.A. / Cardin, C.J.
History
DepositionJul 4, 2016Deposition site: PDBE / Processing site: PDBE
SupersessionFeb 15, 2017ID: 4IZR
Revision 1.0Feb 15, 2017Provider: repository / Type: Initial release
Revision 1.1Apr 19, 2017Group: Database references
Revision 1.2Aug 30, 2017Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3May 8, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn / struct_conn_type
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_symmetry / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_symmetry / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_conn.ptnr2_symmetry / _struct_conn_type.id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: DNA (5'-D(*GP*CP*CP*G)-3')
C: DNA (5'-D(*(CBR)P*GP*GP*C)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)3,2515
Polymers2,3832
Non-polymers8693
Water95553
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1050 Å2
ΔGint-16 kcal/mol
Surface area2020 Å2
MethodPISA
Unit cell
Length a, b, c (Å)66.900, 66.900, 36.020
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number181
Space group name H-MP6422
Components on special symmetry positions
IDModelComponents
11C-102-

CL

21C-206-

HOH

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Components

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DNA chain , 2 types, 2 molecules AC

#1: DNA chain DNA (5'-D(*GP*CP*CP*G)-3')


Mass: 1191.818 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#2: DNA chain DNA (5'-D(*(CBR)P*GP*GP*C)-3')


Mass: 1190.734 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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Non-polymers , 4 types, 56 molecules

#3: Chemical ChemComp-BA / BARIUM ION


Mass: 137.327 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Ba
#4: Chemical ChemComp-R1Z / Delta-[Ru(bpy)2dppz]2+


Mass: 695.737 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C38H26N8Ru
#5: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 53 / 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: 4.88 Å3/Da / Density % sol: 74.81 %
Crystal growTemperature: 291 K / Method: vapor diffusion, sitting drop
Details: 1uL 4mM Lambda-[Ru(bpy)2(dppz)]2+, 1uL 2mM oligonucleotide (single stranded), 6uL 40mM Na-cacodylate, 12mM spermine, 20mM BaCl2, 80mM KCl, 10% MPD. Equilibrated against 35% MPD.

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I02 / Wavelength: 1.7712 Å
DetectorType: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Oct 7, 2012
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.7712 Å / Relative weight: 1
ReflectionResolution: 1.85→21.9 Å / Num. obs: 4297 / % possible obs: 98.1 % / Observed criterion σ(F): -3 / Redundancy: 7.3 % / CC1/2: 0.998 / Rmerge(I) obs: 0.069 / Net I/σ(I): 13.7
Reflection shellResolution: 1.85→1.9 Å / Redundancy: 2 % / Rmerge(I) obs: 0.148 / Mean I/σ(I) obs: 2.1 / CC1/2: 0.975 / % possible all: 86.4

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Processing

Software
NameVersionClassification
REFMAC5.8.0135refinement
XDSdata reduction
Aimlessdata scaling
SHELXCDphasing
xia2data reduction
RefinementMethod to determine structure: SAD / Resolution: 1.85→21.9 Å / Cor.coef. Fo:Fc: 0.978 / Cor.coef. Fo:Fc free: 0.972 / SU B: 2.921 / SU ML: 0.077 / Cross valid method: THROUGHOUT / ESU R: 0.1 / ESU R Free: 0.097 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.19224 430 10 %RANDOM
Rwork0.17061 ---
obs0.17284 3855 98.01 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
Displacement parametersBiso mean: 36.68 Å2
Baniso -1Baniso -2Baniso -3
1--2.72 Å2-1.36 Å2-0 Å2
2---2.72 Å20 Å2
3---8.81 Å2
Refinement stepCycle: 1 / Resolution: 1.85→21.9 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms0 159 49 53 261
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0110.014235
X-RAY DIFFRACTIONr_bond_other_d0.0030.02115
X-RAY DIFFRACTIONr_angle_refined_deg2.5651.761367
X-RAY DIFFRACTIONr_angle_other_deg1.5193260
X-RAY DIFFRACTIONr_dihedral_angle_1_deg
X-RAY DIFFRACTIONr_dihedral_angle_2_deg
X-RAY DIFFRACTIONr_dihedral_angle_3_deg
X-RAY DIFFRACTIONr_dihedral_angle_4_deg
X-RAY DIFFRACTIONr_chiral_restr0.0770.224
X-RAY DIFFRACTIONr_gen_planes_refined0.0220.02146
X-RAY DIFFRACTIONr_gen_planes_other0.0020.0269
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it2.153.543234
X-RAY DIFFRACTIONr_scbond_other2.1453.541235
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other2.8315.286368
X-RAY DIFFRACTIONr_long_range_B_refined5.34640.715575
X-RAY DIFFRACTIONr_long_range_B_other5.27540.582551
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 1.851→1.899 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.325 27 -
Rwork0.312 243 -
obs--85.71 %

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