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- PDB-3hld: Simvastatin Synthase (LovD), from Aspergillus terreus, S5 mutant ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 3hld | ||||||
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Title | Simvastatin Synthase (LovD), from Aspergillus terreus, S5 mutant complex with monacolin J acid | ||||||
![]() | Transesterase | ||||||
![]() | TRANSFERASE / alpha/beta hydrolase fold | ||||||
Function / homology | ![]() monacolin J acid methylbutanoate transferase / lovastatin biosynthetic process / polyketide synthase activity / polyketide biosynthetic process / acyltransferase activity / antibiotic biosynthetic process / defense response to fungus / hydrolase activity Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Sawaya, M.R. / Yeates, T.O. / Pashkov, I. / Gao, X. / Tang, Y. | ||||||
![]() | ![]() Title: Directed evolution and structural characterization of a simvastatin synthase Authors: Gao, X. / Xie, X. / Pashkov, I. / Sawaya, M.R. / Laidman, J. / Zhang, W. / Cacho, R. / Yeates, T.O. / Tang, 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 | ![]() | 106.8 KB | Display | ![]() |
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PDB format | ![]() | 79.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1013.5 KB | Display | ![]() |
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Full document | ![]() | 1017.6 KB | Display | |
Data in XML | ![]() | 20.3 KB | Display | |
Data in CIF | ![]() | 29.5 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 3hl9C ![]() 3hlbC ![]() 3hlcSC ![]() 3hleC ![]() 3hlfC ![]() 3hlgC 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: 48163.660 Da / Num. of mol.: 1 / Mutation: C40A, C60N, D12G, K26E, A86V, H161Y, A190T, G275S Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() | ||||
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#2: Chemical | #3: Chemical | ChemComp-FMT / #4: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.05 Å3/Da / Density % sol: 59.68 % |
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Crystal grow | Temperature: 298 K / pH: 6.5 Details: 16% PEG 3350, 0.1M Bis-Tris pH 6.5, 0.1 M magnesium formate, 10 mM dithiothreitol, vapor diffusion, hanging drop, temperature 298K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315 / Detector: CCD / Date: Oct 29, 2008 |
Radiation | Protocol: SINGLE WAVELENGTH / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9794 Å / Relative weight: 1 |
Reflection | Resolution: 2→60 Å / Num. obs: 40428 / % possible obs: 99.8 % / Redundancy: 6.2 % / Rmerge(I) obs: 0.123 / Net I/σ(I): 12.977 |
Reflection shell | Resolution: 2→2.07 Å / Redundancy: 6.4 % / Rmerge(I) obs: 0.397 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB entry 3HLC Resolution: 2→44.01 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.945 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 6.832 / SU ML: 0.089 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.143 / ESU R Free: 0.135 / 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: 34.493 Å2
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Refinement step | Cycle: LAST / Resolution: 2→44.01 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.002→2.054 Å / Total num. of bins used: 20
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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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