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- PDB-4bvp: Legionella pneumophila NTPDase1 crystal form II (closed) in compl... -

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Basic information

Entry
Database: PDB / ID: 4bvp
TitleLegionella pneumophila NTPDase1 crystal form II (closed) in complex with heptamolybdate and octamolybdate
ComponentsECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE I
KeywordsHYDROLASE / APYRASE / PURINERGIC SIGNALLING / KEGGIN / TRANSITION STATE / ADPASE / CD39
Function / homology
Function and homology information


hydrolase activity / nucleotide binding / metal ion binding
Similarity search - Function
Exopolyphosphatase. Domain 2 / Nucleoside phosphatase GDA1/CD39 / GDA1/CD39 (nucleoside phosphatase) family / ATPase, nucleotide binding domain / Nucleotidyltransferase; domain 5 / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
TETRAKIS-(MU-OXO)-DECA-OXO-TRIMOLYBDENUM / Chem-8M0 / bis(mu2-oxo)-octaoxo-dimolybdenum (VI) / Chem-MO7 / MOLYBDATE ION / Ectonucleoside triphosphate diphosphohydrolase I
Similarity search - Component
Biological speciesLEGIONELLA PNEUMOPHILA (bacteria)
MethodX-RAY DIFFRACTION / OTHER / Resolution: 1.49 Å
AuthorsZebisch, M. / Schaefer, P. / Straeter, N.
CitationJournal: Acta Crystallogr.,Sect.D / Year: 2014
Title: Structures of Legionella Pneumophila Ntpdase1 in Complex with Polyoxometallates.
Authors: Zebisch, M. / Krauss, M. / Schafer, P. / Strater, N.
History
DepositionJun 27, 2013Deposition site: PDBE / Processing site: PDBE
Revision 1.0Feb 12, 2014Provider: repository / Type: Initial release
Revision 1.1Apr 9, 2014Group: Database references
Revision 1.2Apr 16, 2014Group: Database references
Revision 1.3Dec 17, 2014Group: Atomic model / Derived calculations ...Atomic model / Derived calculations / Non-polymer description / Other

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE I
B: ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE I
hetero molecules


Theoretical massNumber of molelcules
Total (without water)92,55335
Polymers83,7612
Non-polymers8,79233
Water8,125451
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10530 Å2
ΔGint-75.2 kcal/mol
Surface area30060 Å2
MethodPISA
Unit cell
Length a, b, c (Å)64.564, 85.436, 71.779
Angle α, β, γ (deg.)90.00, 103.94, 90.00
Int Tables number4
Space group name H-MP1211

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Components

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Protein , 1 types, 2 molecules AB

#1: Protein ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE I / NTPDASE1


Mass: 41880.594 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) LEGIONELLA PNEUMOPHILA (bacteria) / Production host: ESCHERICHIA COLI (E. coli) / References: UniProt: Q5ZUA2

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Non-polymers , 12 types, 484 molecules

#2: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#3: Chemical ChemComp-MOO / MOLYBDATE ION / MOLYBDATE / Molybdate


Mass: 159.938 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: MoO4
#4: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Mg
#5: Chemical ChemComp-MES / 2-(N-MORPHOLINO)-ETHANESULFONIC ACID / MES (buffer)


Mass: 195.237 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C6H13NO4S / Comment: pH buffer*YM
#6: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C3H8O3
#7: Chemical
ChemComp-M27 / bis(mu2-oxo)-octaoxo-dimolybdenum (VI) / dimolybdate [Mo(VI)2O10]8-


Mass: 351.874 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mo2O10
#8: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C2H6O2
#9: Chemical ChemComp-6LL / TETRAKIS-(MU-OXO)-DECA-OXO-TRIMOLYBDENUM


Mass: 511.812 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mo3O14
#10: Chemical ChemComp-MO7 / bis(mu4-oxo)-bis(mu3-oxo)-octakis(mu2-oxo)-dodecaoxo-heptamolybdenum (VI) / HEPTAMOLYBDATE [Mo(VI)7O24]6-


Mass: 1055.566 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mo7O24
#11: Chemical ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#12: Chemical ChemComp-8M0 / bis(mu4-oxo)-tetrakis(mu3-oxo)-hexakis(mu2-oxo)-hexadecaoxo-octamolybdenum (VI) / Octamolybdate [Mo(VI)8O28]8-


Mass: 1215.503 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mo8O28
#13: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 451 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 2.3 Å3/Da / Density % sol: 46 % / Description: NONE
Crystal growDetails: 100MM NAMES PH 5.2, 11% PEG3350, 20MM MGCL2

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: ROTATING ANODE / Wavelength: 1.5418
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 1.49→45.3 Å / Num. obs: 119751 / % possible obs: 96.5 % / Observed criterion σ(I): -3 / Redundancy: 6.1 % / Biso Wilson estimate: 12.6 Å2 / Rmerge(I) obs: 0.06 / Net I/σ(I): 18.4

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Processing

SoftwareName: REFMAC / Version: 5.7.0029 / Classification: refinement
RefinementMethod to determine structure: OTHER / Resolution: 1.49→45.34 Å / Cor.coef. Fo:Fc: 0.973 / Cor.coef. Fo:Fc free: 0.962 / SU B: 2.114 / SU ML: 0.036 / Cross valid method: THROUGHOUT / ESU R: 0.065 / ESU R Free: 0.061 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
RfactorNum. reflection% reflectionSelection details
Rfree0.16858 1207 1 %RANDOM
Rwork0.12608 ---
obs0.12652 118516 96.33 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 17.175 Å2
Baniso -1Baniso -2Baniso -3
1-0.1 Å20 Å2-0.59 Å2
2--0.96 Å20 Å2
3----0.81 Å2
Refinement stepCycle: LAST / Resolution: 1.49→45.34 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5856 0 282 451 6589
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0210.026530
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg2.5772.1149102
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.9545796
X-RAY DIFFRACTIONr_dihedral_angle_2_deg42.90426.049329
X-RAY DIFFRACTIONr_dihedral_angle_3_deg12.132151018
X-RAY DIFFRACTIONr_dihedral_angle_4_deg19.176158
X-RAY DIFFRACTIONr_chiral_restr0.120.2923
X-RAY DIFFRACTIONr_gen_planes_refined0.0110.0214932
X-RAY DIFFRACTIONr_gen_planes_other
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_restr4.68236530
X-RAY DIFFRACTIONr_sphericity_free27.6555143
X-RAY DIFFRACTIONr_sphericity_bonded16.81656615
LS refinement shellResolution: 1.486→1.525 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.248 90 -
Rwork0.175 7906 -
obs--87.06 %

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