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- PDB-4axu: CRYSTAL STRUCTURE OF THAUMATIN FROM AN AUTO-HARVESTED CRYSTAL, co... -

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Basic information

Entry
Database: PDB / ID: 4axu
TitleCRYSTAL STRUCTURE OF THAUMATIN FROM AN AUTO-HARVESTED CRYSTAL, control experiment
ComponentsTHAUMATIN-1
KeywordsPLANT PROTEIN / AUTOMATION / HIGH-THROUGHPUT CRYSTALLIZATION / CRYSTAL MOUNTING / CRYSTALLIZATION MICROPLATES
Function / homology
Function and homology information


cytoplasmic vesicle
Similarity search - Function
Thaumatin / Thaumatin / Thaumatin, conserved site / Thaumatin family signature. / Thaumatin family / Thaumatin family / Thaumatin family profile. / Thaumatin family / Osmotin/thaumatin-like superfamily / Sandwich / Mainly Beta
Similarity search - Domain/homology
Biological speciesTHAUMATOCOCCUS DANIELLII (katemfe)
MethodX-RAY DIFFRACTION / SYNCHROTRON / OTHER / Resolution: 1.38 Å
AuthorsCipriani, F. / Rower, M. / Landret, C. / Zander, U. / Felisaz, F. / Marquez, J.A.
CitationJournal: Acta Crystallogr.,Sect.D / Year: 2012
Title: Crystal Direct: A New Method for Automated Crystal Harvesting Based on Laser-Induced Photoablation of Thin Films
Authors: Cipriani, F. / Rower, M. / Landret, C. / Zander, U. / Felisaz, F. / Marquez, J.A.
History
DepositionJun 14, 2012Deposition site: PDBE / Processing site: PDBE
Revision 1.0Oct 24, 2012Provider: repository / Type: Initial release
Revision 1.1Nov 20, 2024Group: Data collection / Database references ...Data collection / Database references / Other / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_entry_details / pdbx_modification_feature
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: THAUMATIN-1


Theoretical massNumber of molelcules
Total (without water)22,1561
Polymers22,1561
Non-polymers00
Water2,630146
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)58.007, 58.007, 150.522
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number92
Space group name H-MP41212

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Components

#1: Protein THAUMATIN-1 / THAUMATIN I


Mass: 22155.980 Da / Num. of mol.: 1 / Fragment: RESIDUES 1-206 / Source method: isolated from a natural source / Source: (natural) THAUMATOCOCCUS DANIELLII (katemfe) / References: UniProt: P02883
#2: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 146 / Source method: isolated from a natural source / Formula: H2O
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 2.86 Å3/Da / Density % sol: 56.95 % / Description: NONE

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 0.976
DetectorType: ADSC QUANTUM 315r / Detector: CCD
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.976 Å / Relative weight: 1
ReflectionResolution: 1.38→46.94 Å / Num. obs: 46432 / % possible obs: 86 % / Observed criterion σ(I): 5.5 / Redundancy: 10.2 % / Rmerge(I) obs: 0.01

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Processing

SoftwareName: REFMAC / Version: 5.6.0116 / Classification: refinement
RefinementMethod to determine structure: OTHER
Starting model: NONE

Resolution: 1.38→45.94 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.952 / SU B: 1.443 / SU ML: 0.029 / Cross valid method: THROUGHOUT / ESU R: 0.056 / ESU R Free: 0.057 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY
RfactorNum. reflection% reflectionSelection details
Rfree0.1892 2345 5.1 %RANDOM
Rwork0.14811 ---
obs0.15015 43988 85.98 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parametersBiso mean: 13.245 Å2
Baniso -1Baniso -2Baniso -3
1--0.01 Å20 Å20 Å2
2---0.01 Å20 Å2
3---0.02 Å2
Refinement stepCycle: LAST / Resolution: 1.38→45.94 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1545 0 0 146 1691
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0230.021761
X-RAY DIFFRACTIONr_bond_other_d0.0020.021264
X-RAY DIFFRACTIONr_angle_refined_deg1.9451.9552427
X-RAY DIFFRACTIONr_angle_other_deg1.3593.0123050
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.8555252
X-RAY DIFFRACTIONr_dihedral_angle_2_deg36.1122.53279
X-RAY DIFFRACTIONr_dihedral_angle_3_deg11.80115289
X-RAY DIFFRACTIONr_dihedral_angle_4_deg13.2361518
X-RAY DIFFRACTIONr_chiral_restr0.1260.2256
X-RAY DIFFRACTIONr_gen_planes_refined0.0120.0212057
X-RAY DIFFRACTIONr_gen_planes_other0.0060.02401
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_it
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined
X-RAY DIFFRACTIONr_long_range_B_other
X-RAY DIFFRACTIONr_rigid_bond_restr7.75131761
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded11.75151689
LS refinement shellResolution: 1.379→1.415 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.251 48 -
Rwork0.189 636 -
obs--17.79 %

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