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- PDB-1v1p: The structure SSL from Staphylococcus Aureus from an orthorhombic... -

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Basic information

Entry
Database: PDB / ID: 1v1p
TitleThe structure SSL from Staphylococcus Aureus from an orthorhombic crystal form
Components(Exotoxin 1) x 2
KeywordsVIRULENCE FACTOR / ANTIGEN PRESENTING CELL / SECRETED PROTEIN / STAPHYLOCOCCAL EXOTOXIN 1 / SET1 / SUPERANTIGEN / OB-FOLD / {BETA}-GRASP
Function / homology
Function and homology information


extracellular region
Similarity search - Function
Staphylococcus aureus exotoxin / Staphylococcal superantigen-like OB-fold domain / Staphylococcal superantigen-like OB-fold domain / Staphylococcal enterotoxin/Streptococcal pyrogenic exotoxin, conserved site / Staphyloccocal enterotoxin/Streptococcal pyrogenic exotoxin signature 2. / Superantigen, staphylococcal/streptococcal toxin, bacterial / Ubiquitin-like (UB roll) - #120 / Superantigen toxin, C-terminal / OB fold (Dihydrolipoamide Acetyltransferase, E2P) - #110 / Enterotoxin ...Staphylococcus aureus exotoxin / Staphylococcal superantigen-like OB-fold domain / Staphylococcal superantigen-like OB-fold domain / Staphylococcal enterotoxin/Streptococcal pyrogenic exotoxin, conserved site / Staphyloccocal enterotoxin/Streptococcal pyrogenic exotoxin signature 2. / Superantigen, staphylococcal/streptococcal toxin, bacterial / Ubiquitin-like (UB roll) - #120 / Superantigen toxin, C-terminal / OB fold (Dihydrolipoamide Acetyltransferase, E2P) - #110 / Enterotoxin / Ubiquitin-like (UB roll) / OB fold (Dihydrolipoamide Acetyltransferase, E2P) / Roll / Beta Barrel / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Biological speciesStaphylococcus aureus (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.7 Å
AuthorsBriggs, D.C. / Naylor, C.E.
CitationJournal: Infect.Immun. / Year: 2004
Title: Structural Relationships and Cellular Tropism of Staphylococcal Superantigen-Like Proteins
Authors: Al-Shangiti, A. / Naylor, C.E. / Nair, S. / Briggs, D.C. / Henderson, B. / Chain, B.
History
DepositionApr 21, 2004Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jul 1, 2004Provider: repository / Type: Initial release
Revision 1.1May 8, 2011Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Feb 7, 2018Group: Source and taxonomy / Category: entity_src_gen
Item: _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id / _entity_src_gen.pdbx_host_org_scientific_name / _entity_src_gen.pdbx_host_org_strain
Revision 1.4Oct 9, 2019Group: Data collection / Database references ...Data collection / Database references / Other / Source and taxonomy / Structure summary
Category: entity / entity_name_com ...entity / entity_name_com / entity_src_gen / pdbx_database_status / struct_ref / struct_ref_seq / struct_ref_seq_dif
Item: _entity.pdbx_description / _entity_src_gen.gene_src_strain ..._entity.pdbx_description / _entity_src_gen.gene_src_strain / _entity_src_gen.pdbx_beg_seq_num / _entity_src_gen.pdbx_end_seq_num / _entity_src_gen.pdbx_gene_src_gene / _entity_src_gen.pdbx_gene_src_scientific_name / _entity_src_gen.pdbx_seq_type / _pdbx_database_status.status_code_sf
Revision 1.5Dec 13, 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: Exotoxin 1
B: Exotoxin 1


Theoretical massNumber of molelcules
Total (without water)48,7122
Polymers48,7122
Non-polymers00
Water43224
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPQS
Unit cell
Length a, b, c (Å)51.653, 71.598, 103.471
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS oper: (Code: given
Matrix: (-0.999932, -0.011239, 0.003138), (0.010826, -0.793178, 0.608894), (-0.004354, 0.608886, 0.793246)
Vector: 174.44279, -1.514, 0.7045)
DetailsTHE ABOVE OLIGOMERIC STATE WAS DETERMINED FROM THEDEPOSITED COORDINATES USING THE PROTEIN QUATERNARYSTRUCTURE (PQS) ALGORITHM. HOWEVER, THE AUTHORS OF THISPDB ENTRY STRESS THAT THE BIOLOGICALLY SIGNIFICANT STATEFOR THIS ENTRY IS UNKNOWN AT THE TIME OF DEPOSITION.

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Components

#1: Protein Exotoxin 1


Mass: 24234.094 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: set1, ERS072840_02173, NCTC7878_00468 / Plasmid: PQE30 / Production host: ESCHERICHIA COLI K-12 (bacteria) / Variant (production host): JM109(PREP4) / References: UniProt: Q9ZFS5
#2: Protein Exotoxin 1


Mass: 24478.357 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: set1, ERS072840_02173, NCTC7878_00468 / Plasmid: PQE30 / Production host: ESCHERICHIA COLI K-12 (bacteria) / Variant (production host): JM109(PREP4) / References: UniProt: Q9ZFS5
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 24 / Source method: isolated from a natural source / Formula: H2O
Sequence detailsSIGNAL SEQUENCE REMOVED, HIS-TAG ADDED

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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 Å3/Da / Density % sol: 65.2 %
Crystal growpH: 8.5
Details: 0.1M TRICINE BUFFER @PH 8.5, 28% (W/V) PEG2K, 0.1M LITHIUM SULPHATE

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID14-1 / Wavelength: 0.934
DetectorType: ADSC CCD / Detector: CCD / Date: Aug 15, 2004 / Details: GE(220) AND A MULTILAYER
RadiationMonochromator: DIAMOND(111),GE(220) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.934 Å / Relative weight: 1
ReflectionResolution: 2.7→31.01 Å / Num. obs: 11074 / % possible obs: 99.9 % / Redundancy: 4.5 % / Biso Wilson estimate: 55.92213 Å2 / Rmerge(I) obs: 0.14 / Net I/σ(I): 4.5902
Reflection shellResolution: 2.7→2.85 Å / Redundancy: 3.9 % / Rmerge(I) obs: 0.49 / Mean I/σ(I) obs: 1.53 / % possible all: 99.9

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Processing

Software
NameClassification
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1M4V

1m4v


Resolution: 2.7→58.722 Å / SU B: 17.44 / SU ML: 0.347 / Cross valid method: THROUGHOUT / ESU R Free: 0.447
RfactorNum. reflection% reflectionSelection details
Rfree0.3007 557 5.07 %RANDOM
Rwork0.2318 ---
obs0.23526 10479 99.92 %-
Displacement parametersBiso mean: 39.808 Å2
Baniso -1Baniso -2Baniso -3
1-1.28 Å20 Å20 Å2
2--3.89 Å20 Å2
3----5.17 Å2
Refinement stepCycle: LAST / Resolution: 2.7→58.722 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3043 0 0 24 3067

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