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Open data
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Basic information
Entry | Database: PDB / ID: 5qt7 | ||||||
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Title | T. brucei FPPS in complex with CID 66669982 | ||||||
![]() | Farnesyl pyrophosphate synthase | ||||||
![]() | TRANSFERASE/TRANSFERASE inhibitor / farnesyl diphosphate synthase / Trypanosoma brucei / PanDDA / protein-ligand complex / TRANSFERASE-TRANSFERASE inhibitor complex | ||||||
Function / homology | ![]() farnesyl diphosphate biosynthetic process / dimethylallyltranstransferase activity / geranyltranstransferase activity / metal ion binding / cytoplasm Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() ![]() | ||||||
![]() | Muenzker, L. / Petrick, J.K. / Schleberger, C. / Jahnke, W. | ||||||
![]() | ![]() Title: T. brucei FPPS in complex with CID 66669982 Authors: Muenzker, L. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 146.4 KB | Display | ![]() |
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PDB format | ![]() | 115.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 701.4 KB | Display | ![]() |
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Full document | ![]() | 704.7 KB | Display | |
Data in XML | ![]() | 13.2 KB | Display | |
Data in CIF | ![]() | 17.1 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Group deposition
ID | G_1002098 (8 entries) |
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Title | PanDDA analysis group deposition |
Type | changed state |
Description | X-ray crystallography of TbruFPPS at Novartis, Basel and data collection at SLS beamline X10SA |
-Related structure data
Related structure data | ![]() 4rypS S: Starting model for refinement |
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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: 42169.211 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() |
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#2: Chemical | ChemComp-PBY / |
#3: Chemical | ChemComp-PEG / |
#4: Chemical | ChemComp-DMS / |
#5: Water | ChemComp-HOH / |
Has ligand of interest | Y |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.2 Å3/Da / Density % sol: 43.99 % / Mosaicity: 0.14 ° |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6 / Details: 0.12 M CsCl 12 % w/v PEG 3350, 12 % v/v DMSO |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Feb 3, 2018 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.99993 Å / Relative weight: 1 |
Reflection | Resolution: 2.292→52.882 Å / Num. obs: 12949 / % possible obs: 70.8 % / Redundancy: 17.8 % / CC1/2: 0.999 / Rmerge(I) obs: 0.133 / Rpim(I) all: 0.039 / Rrim(I) all: 0.165 / Rsym value: 0.133 / Net I/σ(I): 15.8 / Num. measured all: 283467 |
Reflection shell | Resolution: 2.292→2.502 Å / Redundancy: 17.6 % / Rmerge(I) obs: 2.177 / Mean I/σ(I) obs: 1.6 / Num. measured all: 45553 / Num. unique obs: 2337 / CC1/2: 0.676 / Rpim(I) all: 0.933 / Rrim(I) all: 4.158 / Rsym value: 2.177 / Net I/σ(I) obs: 0.9 / % possible all: 15.9 |
-Phasing
Phasing | Method: ![]() |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: pdbid 4ryp Resolution: 2.292→48.025 Å / SU ML: 0.27 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 33.82 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | ||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 159.53 Å2 / Biso mean: 67.489 Å2 / Biso min: 24.51 Å2 | ||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 2.292→48.025 Å
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 5
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