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- PDB-2vbl: Molecular basis of human XPC gene recognition and cleavage by eng... -

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Basic information

Entry
Database: PDB / ID: 2vbl
TitleMolecular basis of human XPC gene recognition and cleavage by engineered homing endonuclease heterodimers
Components
  • (DNA ENDONUCLEASE I- ...) x 2
  • 5'-D(*DA*DA*DA*DA*DG*DG*DC*DA*DG*DAP)-3'
  • 5'-D(*DA*DG*DG*DA*DT*DC*DC*DT*DA*DAP)-3'
  • 5'-D(*DT*DC*DT*DG*DC*DC*DT*DT*DT*DT*DT*DT *DGP*DAP)-3'
  • 5'-D(*DT*DT*DA*DG*DG*DA*DT*DC*DC*DT*DT*DC *DAP*DAP)-3'
KeywordsHYDROLASE / UV-INDUCED DNA DAMAGE / CUTTING DNA ENDONUCLEASES / PLASTID / NUCLEASE / CHLOROPLAST / ENDONUCLEASE / INTRON HOMING / AMEL3- 4_MAGNESIUM / DOUBLE STRAND BREAK (DSB) / HOMING ENDONUCLEASES (HES)
Function / homology
Function and homology information


intron homing / chloroplast / endonuclease activity / Hydrolases; Acting on ester bonds / identical protein binding / metal ion binding
Similarity search - Function
LAGLIDADG endonuclease / Homing endonucleases / Endonuclease I-creI / Homing endonuclease, LAGLIDADG / Homing endonuclease / Roll / Alpha Beta
Similarity search - Domain/homology
DNA / DNA (> 10) / DNA endonuclease I-CreI
Similarity search - Component
Biological speciesCHLAMYDOMONAS REINHARDTII (plant)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.8 Å
AuthorsRedondo, P. / Prieto, J. / Munoz, I.G. / Alibes, A. / Stricher, F. / Serrano, L. / Arnould, S. / Perez, C. / Cabaniols, J.P. / Duchateau, P. ...Redondo, P. / Prieto, J. / Munoz, I.G. / Alibes, A. / Stricher, F. / Serrano, L. / Arnould, S. / Perez, C. / Cabaniols, J.P. / Duchateau, P. / Paques, F. / Blanco, F.J. / Montoya, G.
CitationJournal: Nature / Year: 2008
Title: Molecular Basis of Xeroderma Pigmentosum Group C DNA Recognition by Engineered Meganucleases
Authors: Redondo, P. / Prieto, J. / Munoz, I.G. / Alibes, A. / Stricher, F. / Serrano, L. / Cabaniols, J.P. / Daboussi, F. / Arnould, S. / Perez, C. / Duchateau, P. / Paques, F. / Blanco, F.J. / Montoya, G.
History
DepositionSep 14, 2007Deposition site: PDBE / Processing site: PDBE
Revision 1.0Oct 28, 2008Provider: repository / Type: Initial release
Revision 1.1Jun 20, 2012Group: Database references / Derived calculations ...Database references / Derived calculations / Non-polymer description / Other / Version format compliance
Revision 1.2Dec 13, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_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_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: DNA ENDONUCLEASE I-CREI
B: DNA ENDONUCLEASE I-CREI
C: 5'-D(*DT*DC*DT*DG*DC*DC*DT*DT*DT*DT*DT*DT *DGP*DAP)-3'
E: 5'-D(*DT*DT*DA*DG*DG*DA*DT*DC*DC*DT*DT*DC *DAP*DAP)-3'
S: 5'-D(*DA*DA*DA*DA*DG*DG*DC*DA*DG*DAP)-3'
T: 5'-D(*DA*DG*DG*DA*DT*DC*DC*DT*DA*DAP)-3'
hetero molecules


Theoretical massNumber of molelcules
Total (without water)49,8299
Polymers49,7566
Non-polymers733
Water7,098394
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area11590 Å2
ΔGint-93.6 kcal/mol
Surface area17850 Å2
MethodPISA
Unit cell
Length a, b, c (Å)44.612, 69.209, 88.671
Angle α, β, γ (deg.)90.00, 95.46, 90.00
Int Tables number4
Space group name H-MP1211

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Components

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DNA ENDONUCLEASE I- ... , 2 types, 2 molecules AB

#1: Protein DNA ENDONUCLEASE I-CREI / AMEL3-4-MG / 23S RRNA INTRON PROTEIN


Mass: 17640.344 Da / Num. of mol.: 1 / Fragment: RESIDUES 1-153
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) CHLAMYDOMONAS REINHARDTII (plant) / Description: AMEL4 STREP-TAG C-TERM AMEL3 HIS-TAG C-TERM / Plasmid: CDFDUET-1 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): ROSETTA / Variant (production host): D3PLYSS
References: UniProt: P05725, Hydrolases; Acting on ester bonds
#2: Protein DNA ENDONUCLEASE I-CREI / AMEL3-4-MG / 23S RRNA INTRON PROTEIN


Mass: 17469.174 Da / Num. of mol.: 1 / Fragment: RESIDUES 1-153
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) CHLAMYDOMONAS REINHARDTII (plant) / Description: AMEL4 STREP-TAG C-TERM AMEL3 HIS-TAG C-TERM / Plasmid: CDFDUET-1 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): ROSETTA / Variant (production host): D3PLYSS
References: UniProt: P05725, Hydrolases; Acting on ester bonds

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DNA chain , 4 types, 4 molecules CEST

#3: DNA chain 5'-D(*DT*DC*DT*DG*DC*DC*DT*DT*DT*DT*DT*DT *DGP*DAP)-3'


Mass: 4227.749 Da / Num. of mol.: 1 / Source method: obtained synthetically
#4: DNA chain 5'-D(*DT*DT*DA*DG*DG*DA*DT*DC*DC*DT*DT*DC *DAP*DAP)-3'


Mass: 4254.791 Da / Num. of mol.: 1 / Source method: obtained synthetically
#5: DNA chain 5'-D(*DA*DA*DA*DA*DG*DG*DC*DA*DG*DAP)-3'


Mass: 3111.082 Da / Num. of mol.: 1 / Source method: obtained synthetically
#6: DNA chain 5'-D(*DA*DG*DG*DA*DT*DC*DC*DT*DA*DAP)-3'


Mass: 3053.031 Da / Num. of mol.: 1 / Source method: obtained synthetically

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Non-polymers , 2 types, 397 molecules

#7: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Mg
#8: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 394 / 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: 2.54 Å3/Da / Density % sol: 61.27 % / Description: NONE
Crystal growpH: 6.5
Details: 4 MG/ML PROTEIN, 35% METHANOL, 0.1M NACACODYLATE PH 6.5

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 0.978
DetectorType: MARRESEARCH / Detector: CCD
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.978 Å / Relative weight: 1
ReflectionResolution: 1.8→32.92 Å / Num. obs: 45123 / % possible obs: 95.5 % / Observed criterion σ(I): 2 / Redundancy: 3.6 % / Rmerge(I) obs: 0.05

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Processing

Software
NameVersionClassification
REFMAC5.2.0019refinement
HKL-2000data reduction
SCALEPACKdata scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1G9Z

1g9z


Resolution: 1.8→32.92 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.955 / SU B: 5.065 / SU ML: 0.071 / Cross valid method: THROUGHOUT / ESU R: 0.164 / ESU R Free: 0.107 / Stereochemistry target values: MAXIMUM LIKELIHOOD
RfactorNum. reflection% reflectionSelection details
Rfree0.197 2399 5 %RANDOM
Rwork0.147 ---
obs0.149 45123 95.5 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parametersBiso mean: 37.39 Å2
Baniso -1Baniso -2Baniso -3
1-0.49 Å20 Å2-0.02 Å2
2--0.21 Å20 Å2
3----0.71 Å2
Refinement stepCycle: LAST / Resolution: 1.8→32.92 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2448 980 3 394 3825
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0120.0223588
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.9752.3145053
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg7.565302
X-RAY DIFFRACTIONr_dihedral_angle_2_deg36.5924.727110
X-RAY DIFFRACTIONr_dihedral_angle_3_deg16.94515473
X-RAY DIFFRACTIONr_dihedral_angle_4_deg23.0521513
X-RAY DIFFRACTIONr_chiral_restr0.1560.2580
X-RAY DIFFRACTIONr_gen_planes_refined0.0090.022327
X-RAY DIFFRACTIONr_gen_planes_other
X-RAY DIFFRACTIONr_nbd_refined0.2790.21668
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined0.3190.22329
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.3360.2429
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined0.0650.22
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.2460.233
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.4340.215
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it3.3871.51561
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it4.48722464
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it6.20432621
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it7.6874.52589
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined
X-RAY DIFFRACTIONr_long_range_B_other
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 1.8→1.85 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.28 106 -
Rwork0.174 2312 -
obs--65.62 %

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