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- PDB-3gr6: Crystal structure of the staphylococcus aureus enoyl-acyl carrier... -
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Open data
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Basic information
Entry | Database: PDB / ID: 3gr6 | ||||||
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Title | Crystal structure of the staphylococcus aureus enoyl-acyl carrier protein reductase (fabI) in complex with NADP and triclosan | ||||||
![]() | Enoyl-[acyl-carrier-protein] reductase [NADH] | ||||||
![]() | OXIDOREDUCTASE / Enoyl reductase / NADP / Triclosan | ||||||
Function / homology | ![]() enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific) / : / fatty acid elongation / enoyl-[acyl-carrier-protein] reductase (NADH) activity / NADP binding / identical protein binding Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Priyadarshi, A. / Hwang, K.Y. | ||||||
![]() | ![]() Title: Structural insights into Staphylococcus aureus enoyl-ACP reductase (FabI), in complex with NADP and triclosan. Authors: Priyadarshi, A. / Kim, E.E. / Hwang, K.Y. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 214 KB | Display | ![]() |
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PDB format | ![]() | 172.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 2.9 MB | Display | ![]() |
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Full document | ![]() | 2.9 MB | Display | |
Data in XML | ![]() | 49.6 KB | Display | |
Data in CIF | ![]() | 64.1 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 3gnsC ![]() 3gntC ![]() 2pd3S C: citing same article ( 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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Unit cell |
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Components
#1: Protein | Mass: 28351.223 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() References: UniProt: Q6GI75, enoyl-[acyl-carrier-protein] reductase (NADH) #2: Chemical | ChemComp-NAP / #3: Chemical | ChemComp-TCL / #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.03 Å3/Da / Density % sol: 59.46 % |
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Crystal grow | Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 8.3 Details: 10~15% PEG 400, 0.1M TRIS PH 8.0, 4% GLYCEROL, 0.005mM NADP, 0.01mM Triclosan, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() |
Detector | Type: ADSC QUANTUM 210 / Detector: CCD / Date: Jun 18, 2008 / Details: mirrors |
Radiation | Monochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2.28→50 Å / Num. all: 57719 / Num. obs: 54851 / % possible obs: 90.9 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 5.1 % / Biso Wilson estimate: 20.9 Å2 / Rmerge(I) obs: 0.12 / Rsym value: 0.28 / Net I/σ(I): 9.2 |
Reflection shell | Resolution: 2.28→2.36 Å / Redundancy: 2.2 % / Rmerge(I) obs: 0.13 / Mean I/σ(I) obs: 1.9 / Num. unique all: 3408 / Rsym value: 0.28 / % possible all: 55 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 2PD3 Resolution: 2.28→47.09 Å / Cor.coef. Fo:Fc: 0.917 / Cor.coef. Fo:Fc free: 0.872 / SU B: 7.295 / SU ML: 0.179 / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.304 / ESU R Free: 0.247 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 20.928 Å2
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Refinement step | Cycle: LAST / Resolution: 2.28→47.09 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.282→2.341 Å / Rfactor Rfree error: 0.013 / Total num. of bins used: 20
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