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- PDB-6sls: Flavin-dependent tryptophan 6-halogenase Thal in complex with FAD -
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Open data
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Basic information
Entry | Database: PDB / ID: 6sls | ||||||
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Title | Flavin-dependent tryptophan 6-halogenase Thal in complex with FAD | ||||||
![]() | Tryptophan 6-halogenase | ||||||
![]() | FLAVOPROTEIN / tryptophan halogenase / ThdH / Thal / FAD | ||||||
Function / homology | ![]() | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Moritzer, A. / Niemann, H.H. | ||||||
![]() | ![]() Title: Binding of FAD and tryptophan to the tryptophan 6-halogenase Thal is negatively coupled. Authors: Moritzer, A.C. / Niemann, H.H. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 226.9 KB | Display | ![]() |
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PDB format | ![]() | 179.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 928.1 KB | Display | ![]() |
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Full document | ![]() | 936.4 KB | Display | |
Data in XML | ![]() | 38.1 KB | Display | |
Data in CIF | ![]() | 52.9 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 6sltC ![]() 6h43S 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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Unit cell |
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Noncrystallographic symmetry (NCS) | NCS domain:
NCS domain segments: Component-ID: _ / Ens-ID: 1 / Beg auth comp-ID: ASP / Beg label comp-ID: ASP / End auth comp-ID: GLY / End label comp-ID: GLY / Refine code: _ / Auth seq-ID: 2 - 529 / Label seq-ID: 5 - 532
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Components
-Protein , 1 types, 2 molecules AB
#1: Protein | Mass: 60276.984 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() |
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-Non-polymers , 5 types, 138 molecules ![](data/chem/img/GOL.gif)
![](data/chem/img/PO4.gif)
![](data/chem/img/FAD.gif)
![](data/chem/img/K.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/PO4.gif)
![](data/chem/img/FAD.gif)
![](data/chem/img/K.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | #3: Chemical | ChemComp-PO4 / #4: Chemical | #5: Chemical | ChemComp-K / | #6: Water | ChemComp-HOH / | |
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-Details
Has ligand of interest | Y |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.34 Å3/Da / Density % sol: 63.17 % / Description: hexagonal prism |
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Crystal grow | Temperature: 293.5 K / Method: vapor diffusion, sitting drop / pH: 7.8 Details: reservoir: 0.1 M HEPES pH 7.8, 1.3 M K2HPO4/NaH2PO4 protein concentration: ~15mg/mL drop ratio: 2:1 (P:R) protein buffer: 10 mM Tris pH 7.4, 50 mM NaCl and 1 mM TCEP |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Jun 18, 2018 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9763 Å / Relative weight: 1 |
Reflection | Resolution: 2.32→50 Å / Num. obs: 66881 / % possible obs: 100 % / Redundancy: 20.8 % / Biso Wilson estimate: 67.066 Å2 / CC1/2: 1 / Rmerge(I) obs: 0.061 / Rpim(I) all: 0.02 / Rrim(I) all: 0.064 / Net I/σ(I): 28.5 |
Reflection shell | Resolution: 2.32→2.37 Å / Redundancy: 21.4 % / Rmerge(I) obs: 1.904 / Mean I/σ(I) obs: 1.8 / Num. unique obs: 4488 / CC1/2: 0.812 / Rpim(I) all: 0.59 / Rrim(I) all: 1.944 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 6H43 Resolution: 2.32→49.64 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.957 / SU B: 7.646 / SU ML: 0.174 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.233 / ESU R Free: 0.195 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 203.52 Å2 / Biso mean: 71.722 Å2 / Biso min: 43.41 Å2
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Refinement step | Cycle: final / Resolution: 2.32→49.64 Å
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Refine LS restraints |
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Refine LS restraints NCS | Ens-ID: 1 / Number: 16997 / Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Rms dev position: 0.08 Å / Weight position: 0.05
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LS refinement shell | Resolution: 2.32→2.38 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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