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- PDB-5yr9: Crystal Structure of Cypovirus Polyhedra R13A/E73C/Y83C Mutant -

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Basic information

Entry
Database: PDB / ID: 5yr9
TitleCrystal Structure of Cypovirus Polyhedra R13A/E73C/Y83C Mutant
ComponentsPolyhedrin
KeywordsVIRAL PROTEIN / In vivo protein crystal / polyhedra / disulfide bond
Function / homologyCypovirus polyhedrin, Cypovirus 1 type / Cypovirus polyhedrin protein / viral occlusion body / host cell cytoplasm / Polyhedrin
Function and homology information
Biological speciesBombyx mori cytoplasmic polyhedrosis virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.7 Å
AuthorsNegishi, H. / Abe, S. / Yamashita, K. / Hirata, K. / Niwase, K. / Boudes, M. / Coulibaly, F. / Mori, H. / Ueno, T.
Funding support Japan, 2items
OrganizationGrant numberCountry
JSPS26620130 Japan
JSPS15J11955 Japan
CitationJournal: Chem. Commun. (Camb.) / Year: 2018
Title: Supramolecular protein cages constructed from a crystalline protein matrix
Authors: Negishi, H. / Abe, S. / Yamashita, K. / Hirata, K. / Niwase, K. / Boudes, M. / Coulibaly, F. / Mori, H. / Ueno, T.
History
DepositionNov 8, 2017Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Feb 21, 2018Provider: repository / Type: Initial release
Revision 1.1Mar 7, 2018Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Polyhedrin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)28,5695
Polymers28,3201
Non-polymers2484
Water2,018112
1
A: Polyhedrin
hetero molecules
x 12


Theoretical massNumber of molelcules
Total (without water)342,82460
Polymers339,84412
Non-polymers2,97948
Water21612
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_555-x,-y,z1
crystal symmetry operation3_555-x,y,-z1
crystal symmetry operation4_555x,-y,-z1
crystal symmetry operation5_555z,x,y1
crystal symmetry operation6_555z,-x,-y1
crystal symmetry operation7_555-z,-x,y1
crystal symmetry operation8_555-z,x,-y1
crystal symmetry operation9_555y,z,x1
crystal symmetry operation10_555-y,z,-x1
crystal symmetry operation11_555y,-z,-x1
crystal symmetry operation12_555-y,-z,x1
Buried area47330 Å2
ΔGint-290 kcal/mol
Surface area121250 Å2
MethodPISA
Unit cell
Length a, b, c (Å)103.750, 103.750, 103.750
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number197
Space group name H-MI23

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Components

#1: Protein Polyhedrin / C-polyhedrin


Mass: 28320.355 Da / Num. of mol.: 1 / Fragment: R13A,E73C,Y83C
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Bombyx mori cytoplasmic polyhedrosis virus
Production host: Spodoptera frugiperda (fall armyworm) / References: UniProt: P11041
#2: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C2H6O2
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 112 / 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: 1.64 Å3/Da / Density % sol: 25.14 %
Crystal growTemperature: 300 K / Method: in cell
Details: In vivo crystallization in the cytoplasm of the cell, temperature 300 K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SPring-8 / Beamline: BL32XU / Wavelength: 1 Å
DetectorType: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Oct 22, 2015
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 1.7→36.68 Å / Num. obs: 18547 / % possible obs: 100 % / Redundancy: 27.3 % / Net I/σ(I): 8.49

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Processing

Software
NameVersionClassification
REFMAC5.8.0103refinement
XDSdata reduction
XSCALEdata scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.7→36.68 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.934 / SU B: 2.788 / SU ML: 0.086 / Cross valid method: THROUGHOUT / ESU R: 0.125 / ESU R Free: 0.12 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.2047 2025 9.8 %RANDOM
Rwork0.15787 ---
obs0.16234 18547 99.98 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
Displacement parametersBiso mean: 13.272 Å2
Baniso -1Baniso -2Baniso -3
1-0 Å20 Å20 Å2
2--0 Å20 Å2
3---0 Å2
Refinement stepCycle: 1 / Resolution: 1.7→36.68 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1914 0 16 112 2042
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0190.0192004
X-RAY DIFFRACTIONr_bond_other_d0.0020.021820
X-RAY DIFFRACTIONr_angle_refined_deg1.8631.9282714
X-RAY DIFFRACTIONr_angle_other_deg1.05834171
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.2375242
X-RAY DIFFRACTIONr_dihedral_angle_2_deg36.61623.704108
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.04915318
X-RAY DIFFRACTIONr_dihedral_angle_4_deg21.2881514
X-RAY DIFFRACTIONr_chiral_restr0.1260.2275
X-RAY DIFFRACTIONr_gen_planes_refined0.010.022343
X-RAY DIFFRACTIONr_gen_planes_other0.0020.02523
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it1.171.111956
X-RAY DIFFRACTIONr_mcbond_other1.1681.11955
X-RAY DIFFRACTIONr_mcangle_it1.8651.6521196
X-RAY DIFFRACTIONr_mcangle_other1.8641.6521197
X-RAY DIFFRACTIONr_scbond_it2.2131.4481048
X-RAY DIFFRACTIONr_scbond_other2.2111.4481048
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other3.5382.0491517
X-RAY DIFFRACTIONr_long_range_B_refined5.24610.0522327
X-RAY DIFFRACTIONr_long_range_B_other5.1989.9732306
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 1.7→1.744 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.364 144 -
Rwork0.34 1354 -
obs--100 %

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