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- PDB-6neg: N191D, F205S mutant of scoulerine-9-O methyltransferase from Thal... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6neg | ||||||
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Title | N191D, F205S mutant of scoulerine-9-O methyltransferase from Thalictrum flavum complexed with S-ADENOSYL-L-HOMOCYSTEINE | ||||||
![]() | (S)-scoulerine 9-O-methyltransferase | ||||||
![]() | BIOSYNTHETIC PROTEIN / Scoulerine / Methyltransferase / Benzylisoquinoline Alkaloid / Plant natural products | ||||||
Function / homology | ![]() (S)-scoulerine 9-O-methyltransferase / (S)-scoulerine 9-O-methyltransferase activity / : / O-methyltransferase activity / methylation / protein dimerization activity Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Valentic, T.R. / Smolke, C.D. / Payne, J.T. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Structural and functional characterization of the scoulerine 9-O methyltransferase from Thalictrum flavum. Authors: Valentic, T.R. / Smolke, C.S. / Payne, J.T. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 293.2 KB | Display | ![]() |
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PDB format | ![]() | 235 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 988.4 KB | Display | ![]() |
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Full document | ![]() | 994.4 KB | Display | |
Data in XML | ![]() | 30 KB | Display | |
Data in CIF | ![]() | 43.3 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 6nehC ![]() 6neiC ![]() 6nejC ![]() 3reoS 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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Components
#1: Protein | Mass: 40739.621 Da / Num. of mol.: 2 / Mutation: N191D, F205S Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Production host: ![]() ![]() References: UniProt: Q5C9L2, (S)-scoulerine 9-O-methyltransferase #2: Chemical | #3: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.27 Å3/Da / Density % sol: 45.93 % |
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Crystal grow | Temperature: 273.15 K / Method: vapor diffusion, hanging drop / Details: 18% PEG 3,350 and 0.22 M AMSO4 |
-Data collection
Diffraction | Mean temperature: 104.3 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Dec 15, 2017 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.180763 Å / Relative weight: 1 |
Reflection | Resolution: 1.95→84.24 Å / Num. obs: 51180 / % possible obs: 96.3 % / Redundancy: 6.9 % / CC1/2: 0.999 / Rmerge(I) obs: 0.072 / Rpim(I) all: 0.029 / Rrim(I) all: 0.078 / Net I/σ(I): 15.3 |
Reflection shell | Resolution: 1.95→2 Å / Redundancy: 7 % / Rmerge(I) obs: 0.577 / Mean I/σ(I) obs: 3.3 / Num. unique obs: 3604 / CC1/2: 0.907 / Rpim(I) all: 0.328 / Rrim(I) all: 0.622 / % possible all: 96.5 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 3reo Resolution: 1.95→52.476 Å / SU ML: 0.2 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 20.03 / 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.95→52.476 Å
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Refine LS restraints |
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LS refinement shell |
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group |
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