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- PDB-6s5q: Strictosidine Synthase from Ophiorrhiza pumila in complex with (S... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6s5q | ||||||
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Title | Strictosidine Synthase from Ophiorrhiza pumila in complex with (S)-1-isobutyl-2,3,4,9-tetrahydro-1H-beta-carboline | ||||||
![]() | Strictosidine synthase | ||||||
![]() | LYASE / alkaloid / C-C bond / Pictet-Spenglerase | ||||||
Function / homology | ![]() strictosidine synthase activity / vacuole / biosynthetic process / endomembrane system / hydrolase activity Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Eger, E. / Sharma, M. / Kroutil, W. / Grogan, G. | ||||||
![]() | ![]() Title: Inverted Binding of Non-natural Substrates in Strictosidine Synthase Leads to a Switch of Stereochemical Outcome in Enzyme-Catalyzed Pictet-Spengler Reactions. Authors: Eger, E. / Simon, A. / Sharma, M. / Yang, S. / Breukelaar, W.B. / Grogan, G. / Houk, K.N. / Kroutil, 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 | ![]() | 74.4 KB | Display | ![]() |
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PDB format | ![]() | 53.1 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 779.6 KB | Display | ![]() |
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Full document | ![]() | 784.6 KB | Display | |
Data in XML | ![]() | 13.5 KB | Display | |
Data in CIF | ![]() | 18 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 6s5jC ![]() 6s5mC ![]() 6s5uC ![]() 2fp9S 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: 36769.902 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() |
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#2: Chemical | ChemComp-KWQ / ( |
#3: Water | ChemComp-HOH / |
Has ligand of interest | Y |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.49 Å3/Da / Density % sol: 50.62 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 8 / Details: 0.1 M Tris-HCl pH 8.0; 0.3 M NH4Cl; 20% PEG 6K |
-Data collection
Diffraction | Mean temperature: 120 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Jan 21, 2016 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97949 Å / Relative weight: 1 |
Reflection | Resolution: 2.01→41.58 Å / Num. obs: 24041 / % possible obs: 99.2 % / Redundancy: 4 % / CC1/2: 1 / Rmerge(I) obs: 0.05 / Rpim(I) all: 0.04 / Net I/σ(I): 7.8 |
Reflection shell | Resolution: 2.01→2.04 Å / Rmerge(I) obs: 0.61 / Mean I/σ(I) obs: 2.1 / Num. unique obs: 1789 / CC1/2: 0.9 / Rpim(I) all: 0.51 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 2FP9 Resolution: 2.01→41.58 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.945 / SU B: 10.739 / SU ML: 0.247 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.182 / ESU R Free: 0.177 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 124.5 Å2 / Biso mean: 54.995 Å2 / Biso min: 35.86 Å2
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Refinement step | Cycle: final / Resolution: 2.01→41.58 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.01→2.062 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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