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- PDB-8iiq: MsmUdgX H109S/E52N double mutant -

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Basic information

Entry
Database: PDB / ID: 8iiq
TitleMsmUdgX H109S/E52N double mutant
ComponentsType-4 uracil-DNA glycosylase
KeywordsDNA BINDING PROTEIN / UdgX / H109S / E52N / mutant / protein
Function / homology
Function and homology information


uracil DNA N-glycosylase activity / 4 iron, 4 sulfur cluster binding / DNA repair / metal ion binding
Similarity search - Function
Uracil-DNA glycosylase family 4 / UreE urease accessory protein, C-terminal domain / Uracil DNA glycosylase superfamily / Uracil-DNA glycosylase-like / Uracil DNA glycosylase superfamily / Uracil-DNA glycosylase-like domain superfamily
Similarity search - Domain/homology
IRON/SULFUR CLUSTER / Type-4 uracil-DNA glycosylase
Similarity search - Component
Biological speciesMycolicibacterium smegmatis MC2 155 (bacteria)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.1 Å
AuthorsAroli, S.
Funding support India, 2items
OrganizationGrant numberCountry
Department of Biotechnology (DBT, India)BT/PR28058 India
Department of Biotechnology (DBT, India)BT/PR13522 India
CitationJournal: Nucleic Acids Res. / Year: 2023
Title: Mutational and structural analyses of UdgX: insights into the active site pocket architecture and its evolution.
Authors: Aroli, S. / Woo, E.J. / Gopal, B. / Varshney, U.
History
DepositionFeb 24, 2023Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Jun 21, 2023Provider: repository / Type: Initial release
Revision 1.1Aug 2, 2023Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Type-4 uracil-DNA glycosylase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)22,3902
Polymers22,0381
Non-polymers3521
Water1,58588
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area380 Å2
ΔGint-20 kcal/mol
Surface area9940 Å2
MethodPISA
Unit cell
Length a, b, c (Å)36.550, 51.460, 54.690
Angle α, β, γ (deg.)90.00, 104.92, 90.00
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein Type-4 uracil-DNA glycosylase


Mass: 22038.086 Da / Num. of mol.: 1 / Mutation: H109S, E52N
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mycolicibacterium smegmatis MC2 155 (bacteria)
Strain: MC2 155 / Gene: MSMEG_0265 / Plasmid: pET14b / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Rosetta / References: UniProt: A0QP43, uracil-DNA glycosylase
#2: Chemical ChemComp-SF4 / IRON/SULFUR CLUSTER / Iron–sulfur cluster


Mass: 351.640 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Fe4S4 / Feature type: SUBJECT OF INVESTIGATION
#3: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 88 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY

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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: 2.26 Å3/Da / Density % sol: 45.46 %
Crystal growTemperature: 295 K / Method: microbatch / pH: 7
Details: 2.0M Ammonium citrate tribasic pH7.0, 0.1M BIS-TRIS propane pH7.0
PH range: 6.8-7.2

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: ROTATING ANODE / Type: BRUKER AXS MICROSTAR / Wavelength: 1.54179 Å
DetectorType: MAR scanner 345 mm plate / Detector: IMAGE PLATE / Date: Feb 24, 2022
RadiationMonochromator: M / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.54179 Å / Relative weight: 1
ReflectionResolution: 2.1→36.87 Å / Num. obs: 10962 / % possible obs: 94.6 % / Redundancy: 3.7 % / CC1/2: 0.979 / Rmerge(I) obs: 0.132 / Rpim(I) all: 0.117 / Rrim(I) all: 0.177 / Net I/σ(I): 5.5
Reflection shellResolution: 2.1→2.16 Å / Redundancy: 3.6 % / Rmerge(I) obs: 0.371 / Mean I/σ(I) obs: 2.6 / Num. unique obs: 936 / CC1/2: 0.811 / Rpim(I) all: 0.32 / Rrim(I) all: 0.492 / % possible all: 100

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Processing

Software
NameVersionClassification
PHENIX1.2refinement
Aimlessdata scaling
iMOSFLMdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.1→29.12 Å / SU ML: 0.22 / Cross valid method: THROUGHOUT / σ(F): 1.91 / Phase error: 22.04 / Stereochemistry target values: MLHL
RfactorNum. reflection% reflection
Rfree0.2417 523 4.78 %
Rwork0.186 --
obs0.1887 10947 94.57 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.1→29.12 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1497 0 8 88 1593
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0091557
X-RAY DIFFRACTIONf_angle_d0.9672118
X-RAY DIFFRACTIONf_dihedral_angle_d6.328222
X-RAY DIFFRACTIONf_chiral_restr0.057245
X-RAY DIFFRACTIONf_plane_restr0.008280
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.1-2.310.24981280.18252460X-RAY DIFFRACTION90
2.31-2.640.25691300.19182740X-RAY DIFFRACTION100
2.65-3.330.24211340.19042625X-RAY DIFFRACTION95
3.33-29.120.23081310.18162599X-RAY DIFFRACTION93

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