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- PDB-6xsb: Crystal structure of Staphylococcal nuclease variant Delta+PHS A1... -

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Basic information

Entry
Database: PDB / ID: 6xsb
TitleCrystal structure of Staphylococcal nuclease variant Delta+PHS A132S at cryogenic temperature
ComponentsThermonuclease
KeywordsHYDROLASE / nuclease / hyperstable / pdTp / polar group
Function / homology
Function and homology information


micrococcal nuclease / : / nucleic acid binding / extracellular region / metal ion binding / membrane
Similarity search - Function
Thermonuclease family signature 1. / Thermonuclease active site / Thermonuclease family signature 2. / Staphylococcal nuclease (SNase-like), OB-fold / Staphylococcal nuclease homologue / Thermonuclease domain profile. / Staphylococcal nuclease homologues / SNase-like, OB-fold superfamily
Similarity search - Domain/homology
THYMIDINE-3',5'-DIPHOSPHATE / Thermonuclease
Similarity search - Component
Biological speciesStaphylococcus aureus (bacteria)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.95 Å
AuthorsRobinson, A.C. / Schlessman, J.L. / Garcia-Moreno E., B.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS) United States
CitationJournal: To be Published
Title: Crystal structure of Staphylococcal nuclease variant Delta+PHS A132S at cryogenic temperature
Authors: Robinson, A.C. / Schlessman, J.L. / Garcia-Moreno E., B.
History
DepositionJul 15, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Aug 19, 2020Provider: repository / Type: Initial release
Revision 1.1Oct 18, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Thermonuclease
hetero molecules


Theoretical massNumber of molelcules
Total (without water)16,6023
Polymers16,1591
Non-polymers4422
Water97354
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area830 Å2
ΔGint-15 kcal/mol
Surface area6840 Å2
MethodPISA
Unit cell
Length a, b, c (Å)31.110, 60.600, 38.090
Angle α, β, γ (deg.)90.000, 93.260, 90.000
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein Thermonuclease / TNase / Micrococcal nuclease / Staphylococcal nuclease


Mass: 16159.463 Da / Num. of mol.: 1 / Fragment: UNP residues 83-231 / Mutation: G50F/V51N/P117G/H124L/S128A/A132S/Del44-49
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: nuc / Plasmid: pET24a+ / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P00644, micrococcal nuclease
#2: Chemical ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Ca
#3: Chemical ChemComp-THP / THYMIDINE-3',5'-DIPHOSPHATE


Type: DNA linking / Mass: 402.188 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C10H16N2O11P2
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 54 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestN

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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: 2.22 Å3/Da / Density % sol: 44.55 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 7
Details: 25% MPD, 25 mM potassium phosphate, calcium chloride, THP

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Data collection

DiffractionMean temperature: 110 K / Serial crystal experiment: N
Diffraction sourceSource: SEALED TUBE / Type: OTHER / Wavelength: 1.54 Å
DetectorType: AGILENT ATLAS CCD / Detector: CCD / Date: Apr 4, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.54 Å / Relative weight: 1
ReflectionResolution: 1.95→38.03 Å / Num. obs: 10374 / % possible obs: 99.9 % / Redundancy: 10.4 % / Biso Wilson estimate: 31.4 Å2 / Rmerge(I) obs: 0.018 / Net I/σ(I): 55.48
Reflection shellResolution: 1.95→2.02 Å / Redundancy: 6.8 % / Rmerge(I) obs: 0.133 / Mean I/σ(I) obs: 6.55 / Num. unique obs: 1041 / % possible all: 100

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Phasing

PhasingMethod: molecular replacement
Phasing MRModel details: Phaser MODE: MR_AUTO
Highest resolutionLowest resolution
Rotation4.39 Å23.7 Å
Translation4.39 Å23.7 Å

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Processing

Software
NameVersionClassification
REFMAC5.8.0258refinement
PHASER2.8.2phasing
PDB_EXTRACT3.24data extraction
CrysalisProdata reduction
CrysalisProdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 3BDC

3bdc


Resolution: 1.95→23.71 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.914 / WRfactor Rfree: 0.2348 / WRfactor Rwork: 0.1867 / FOM work R set: 0.7721 / SU B: 5.417 / SU ML: 0.151 / SU R Cruickshank DPI: 0.1903 / SU Rfree: 0.1719 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.19 / ESU R Free: 0.172 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
RfactorNum. reflection% reflectionSelection details
Rfree0.2586 453 4.4 %RANDOM
Rwork0.2121 ---
obs0.2141 9906 99.91 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso max: 57.21 Å2 / Biso mean: 25.901 Å2 / Biso min: 13.25 Å2
Baniso -1Baniso -2Baniso -3
1-0 Å20 Å2-0.03 Å2
2---0.01 Å20 Å2
3---0.02 Å2
Refinement stepCycle: final / Resolution: 1.95→23.71 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1034 0 26 54 1114
Biso mean--24.06 28 -
Num. residues----129
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.010.0131082
X-RAY DIFFRACTIONr_bond_other_d0.0010.0171038
X-RAY DIFFRACTIONr_angle_refined_deg1.6611.6921457
X-RAY DIFFRACTIONr_angle_other_deg1.3861.6082420
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.8595130
X-RAY DIFFRACTIONr_dihedral_angle_2_deg34.24823.46252
X-RAY DIFFRACTIONr_dihedral_angle_3_deg18.67515210
X-RAY DIFFRACTIONr_dihedral_angle_4_deg12.688155
X-RAY DIFFRACTIONr_chiral_restr0.0630.2136
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.021165
X-RAY DIFFRACTIONr_gen_planes_other0.0010.02210
LS refinement shellResolution: 1.95→2.001 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.354 30 -
Rwork0.295 725 -
all-755 -
obs--99.6 %

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