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Open data
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Basic information
Entry | Database: PDB / ID: 6shv | ||||||
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Title | T. cruzi FPPS in complex with 5-(4-fluorophenoxy)pyridin-2-amine | ||||||
![]() | Farnesyl diphosphate synthase | ||||||
![]() | TRANSFERASE / farnesyl diphosphate synthase / sterol biosynthesis / farnesyl pyrophosphate / homodimer | ||||||
Function / homology | ![]() farnesyl diphosphate biosynthetic process / dimethylallyltranstransferase activity / geranyltranstransferase activity / membrane / metal ion binding / cytoplasm Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() ![]() | ||||||
![]() | Petrick, J.K. / Muenzker, L. / Schleberger, C. / Cornaciu, I. / Clavel, D. / Marquez, J.A. / Jahnke, W. | ||||||
Funding support | 1items
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![]() | ![]() Title: Targeting farnesyl pyrophosphate synthase of Trypanosoma cruzi by fragment-based lead discovery Authors: Petrick, J.K. / Jahnke, W. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 158.7 KB | Display | ![]() |
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PDB format | ![]() | 122.6 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 869.4 KB | Display | ![]() |
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Full document | ![]() | 869.3 KB | Display | |
Data in XML | ![]() | 15.9 KB | Display | |
Data in CIF | ![]() | 23.5 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 6r04C ![]() 6r05C ![]() 6r06C ![]() 6r07C ![]() 6r08C ![]() 6r09C ![]() 6r0aC ![]() 6r0bC ![]() 6r39C ![]() 6si5C ![]() 4dwgS S: Starting model for refinement C: citing same article ( |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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1 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 41359.574 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() | ||||||||
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#2: Chemical | #3: Chemical | ChemComp-ZN / | #4: Chemical | ChemComp-SO4 / | #5: Water | ChemComp-HOH / | Has ligand of interest | Y | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.36 Å3/Da / Density % sol: 47.78 % / Mosaicity: 0.05 ° |
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Crystal grow | Temperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 80 mM MES: 4.0 mM ZnSO4: 12.36 % PEG MME 550: 11.57% glycerol |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Apr 20, 2018 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97625 Å / Relative weight: 1 |
Reflection | Resolution: 1.808→44.978 Å / Num. obs: 38338 / % possible obs: 100 % / Redundancy: 12.3 % / Biso Wilson estimate: 27.48 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.099 / Rpim(I) all: 0.03 / Rrim(I) all: 0.103 / Rsym value: 0.099 / Net I/σ(I): 15.1 |
Reflection shell | Resolution: 1.808→1.839 Å / Redundancy: 12.2 % / Rmerge(I) obs: 1.223 / Mean I/σ(I) obs: 2.1 / Num. unique obs: 1850 / CC1/2: 0.705 / Rpim(I) all: 0.361 / Rrim(I) all: 1.277 / Rsym value: 1.223 / % possible all: 100 |
-Phasing
Phasing | Method: ![]() | ||||||
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Phasing MR | Model details: Phaser MODE: MR_TRA
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 4DWG Resolution: 1.808→44.978 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.947 / SU R Cruickshank DPI: 0.103 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.109 / SU Rfree Blow DPI: 0.107 / SU Rfree Cruickshank DPI: 0.103
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Displacement parameters | Biso max: 103.34 Å2 / Biso mean: 34.05 Å2 / Biso min: 15.75 Å2
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Refine analyze | Luzzati coordinate error obs: 0.23 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 1.808→44.978 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.808→1.839 Å / Rfactor Rfree error: 0
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Refinement TLS params. | Method: refined / Origin x: -9.2047 Å / Origin y: -17.8696 Å / Origin z: -20.6741 Å
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Refinement TLS group | Selection details: { A|* } |