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- PDB-7jj9: Crystal structure of Zn(II)-bound AdcA from Streptococcus pneumoniae -

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Basic information

Entry
Database: PDB / ID: 7jj9
TitleCrystal structure of Zn(II)-bound AdcA from Streptococcus pneumoniae
ComponentsZinc-binding lipoprotein AdcA
KeywordsMETAL BINDING PROTEIN / AdcA / SBP / ATP-binding cassette transporter / Zn acquisition
Function / homology
Function and homology information


zinc ion transport / establishment of competence for transformation / cell adhesion / zinc ion binding / plasma membrane
Similarity search - Function
ZinT domain / ZinT (YodA) periplasmic lipocalin-like zinc-recruitment / Adhesin B / Adhesion lipoprotein / : / Periplasmic solute binding protein, ZnuA-like / Zinc-uptake complex component A periplasmic / Nitrogenase molybdenum iron protein domain / Calycin beta-barrel core domain / Calycin ...ZinT domain / ZinT (YodA) periplasmic lipocalin-like zinc-recruitment / Adhesin B / Adhesion lipoprotein / : / Periplasmic solute binding protein, ZnuA-like / Zinc-uptake complex component A periplasmic / Nitrogenase molybdenum iron protein domain / Calycin beta-barrel core domain / Calycin / Lipocalin / Prokaryotic membrane lipoprotein lipid attachment site profile. / Beta Barrel / Rossmann fold / 3-Layer(aba) Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Zinc-binding lipoprotein AdcA
Similarity search - Component
Biological speciesStreptococcus pneumoniae (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.58 Å
AuthorsLuo, Z. / More, J.R. / Kobe, B. / McDevitt, C.A.
Funding support Australia, 4items
OrganizationGrant numberCountry
National Health and Medical Research Council (NHMRC, Australia)1071659 Australia
National Health and Medical Research Council (NHMRC, Australia)1080784 Australia
National Health and Medical Research Council (NHMRC, Australia)1122582 Australia
Australian Research Council (ARC)DP170102102 Australia
CitationJournal: Mbio / Year: 2021
Title: A Trap-Door Mechanism for Zinc Acquisition by Streptococcus pneumoniae AdcA.
Authors: Luo, Z. / Morey, J.R. / Deplazes, E. / Motygullina, A. / Tan, A. / Ganio, K. / Neville, S.L. / Eleftheriadis, N. / Isselstein, M. / Pederick, V.G. / Paton, J.C. / Cordes, T. / Harmer, J.R. / ...Authors: Luo, Z. / Morey, J.R. / Deplazes, E. / Motygullina, A. / Tan, A. / Ganio, K. / Neville, S.L. / Eleftheriadis, N. / Isselstein, M. / Pederick, V.G. / Paton, J.C. / Cordes, T. / Harmer, J.R. / Kobe, B. / McDevitt, C.A.
History
DepositionJul 24, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 23, 2020Provider: repository / Type: Initial release
Revision 1.1Mar 10, 2021Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Oct 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

Downloads & links

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Assembly

Deposited unit
A: Zinc-binding lipoprotein AdcA
hetero molecules


Theoretical massNumber of molelcules
Total (without water)53,7124
Polymers53,5451
Non-polymers1663
Water11,620645
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)60.109, 44.362, 92.627
Angle α, β, γ (deg.)90.000, 106.825, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z

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Components

#1: Protein Zinc-binding lipoprotein AdcA


Mass: 53545.367 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Streptococcus pneumoniae (strain ATCC BAA-255 / R6) (bacteria)
Strain: ATCC BAA-255 / R6 / Gene: adcA, spr1975 / Production host: Escherichia coli (E. coli) / References: UniProt: Q8CWN2
#2: Chemical ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical ChemComp-CL / CHLORIDE ION


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


Mass: 18.015 Da / Num. of mol.: 645 / 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: 2.21 Å3/Da / Density % sol: 44.29 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop / pH: 6.5
Details: 10% w/v polyethylene glycol 20000, 18% v/v PEG monomethyl ether 550, 0.03 M CaCl2, 0.03 M MgCl2, 0.1 M MES/imidazole pH 6.5

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX1 / Wavelength: 0.954 Å
DetectorType: ADSC QUANTUM 210r / Detector: CCD / Date: Jul 10, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.954 Å / Relative weight: 1
ReflectionResolution: 1.58→19.84 Å / Num. obs: 64356 / % possible obs: 99.9 % / Redundancy: 7.4 % / Biso Wilson estimate: 13.8320172758 Å2 / CC1/2: 0.99 / Rmerge(I) obs: 0.096 / Net I/σ(I): 15.9
Reflection shellResolution: 1.58→1.61 Å / Rmerge(I) obs: 0.843 / Num. unique obs: 275 / CC1/2: 0.8

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Processing

Software
NameVersionClassification
PHENIX1.10.1_2155refinement
Aimlessdata reduction
XDSdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 2OSV

2osv


Resolution: 1.58→19.83 Å / SU ML: 0.15851032789 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 19.4721589407
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.198 3207 4.98 %
Rwork0.164 61131 -
obs0.166 64338 99.9 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 21.7 Å2
Refinement stepCycle: LAST / Resolution: 1.58→19.83 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3667 0 3 645 4315
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.009150347160413764
X-RAY DIFFRACTIONf_angle_d0.9489689466585098
X-RAY DIFFRACTIONf_chiral_restr0.0551728816928553
X-RAY DIFFRACTIONf_plane_restr0.00678202900481661
X-RAY DIFFRACTIONf_dihedral_angle_d17.49832851631385
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.58-1.610.261300.232587X-RAY DIFFRACTION98.23
1.6036-1.62860.281196173031350.221623787842657X-RAY DIFFRACTION100
1.6286-1.65530.2601514727141380.2221634714482632X-RAY DIFFRACTION100
1.6553-1.68380.2257594856371300.2067795385672640X-RAY DIFFRACTION100
1.6838-1.71440.2556429785131590.2012960884532645X-RAY DIFFRACTION100
1.7144-1.74740.2504844119831520.194393472932577X-RAY DIFFRACTION100
1.7474-1.7830.2328341856821300.1942613397222686X-RAY DIFFRACTION100
1.783-1.82180.2581087365161230.1954657254132671X-RAY DIFFRACTION99.9642218247
1.8218-1.86410.1993908045331680.186857217562606X-RAY DIFFRACTION100
1.8641-1.91070.2103815186861370.1815775779932645X-RAY DIFFRACTION100
1.9107-1.96230.2159650468381420.179812347662619X-RAY DIFFRACTION100
1.9623-2.020.2034900152841360.1692153007042689X-RAY DIFFRACTION100
2.02-2.08520.2016020176321220.1695081087082661X-RAY DIFFRACTION100
2.0852-2.15960.2079060242711490.1626459525612618X-RAY DIFFRACTION100
2.1596-2.24590.1895758023141470.1548295561072658X-RAY DIFFRACTION100
2.2459-2.3480.189514254361270.1551650566382678X-RAY DIFFRACTION100
2.348-2.47160.1963176849931390.1580111148552670X-RAY DIFFRACTION100
2.4716-2.62610.1947968878791540.1572824441682648X-RAY DIFFRACTION100
2.6261-2.82830.1949933964411390.1680695925652662X-RAY DIFFRACTION100
2.8283-3.1120.2000304444031310.1637604353872706X-RAY DIFFRACTION99.9647639183
3.112-3.56010.1997589116391520.1600043461042688X-RAY DIFFRACTION100
3.5601-4.47680.1587323729771240.1348045092522702X-RAY DIFFRACTION99.9646268129
4.4768-19.830.1541557707951430.1418876644522786X-RAY DIFFRACTION99.9317639031

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