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- PDB-8bp0: Crystal structure of BHMeHis1.8, an engineered enzyme for the Mor... -
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Open data
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Basic information
Entry | Database: PDB / ID: 8bp0 | ||||||||||||||||||
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Title | Crystal structure of BHMeHis1.8, an engineered enzyme for the Morita-Baylis-Hillman reaction | ||||||||||||||||||
![]() | BHMeHis1.8 | ||||||||||||||||||
![]() | BIOSYNTHETIC PROTEIN / Morita-Baylis-Hillmanase / non-canonical amino acid / methylhistidine / de novo enzyme | ||||||||||||||||||
Function / homology | TRIETHYLENE GLYCOL![]() | ||||||||||||||||||
Biological species | synthetic construct (others) | ||||||||||||||||||
Method | ![]() ![]() ![]() | ||||||||||||||||||
![]() | Hardy, F.J. | ||||||||||||||||||
Funding support | ![]() ![]()
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![]() | ![]() Title: A non-canonical nucleophile unlocks a new mechanistic pathway in a designed enzyme. Authors: Hutton, A.E. / Foster, J. / Crawshaw, R. / Hardy, F.J. / Johannissen, L.O. / Lister, T.M. / Gerard, E.F. / Birch-Price, Z. / Obexer, R. / Hay, S. / Green, A.P. #1: ![]() Title: A Non-Canonical Nucleophile Unlocks a New Mechanistic Pathway in a Designed Enzyme Authors: Crossley, A. / Crawshaw, R. / Hardy, F. / Johannissen, L. / Lister, T. / Gerard, E. / Birch-Price, Z. / Obexer, R. / Hay, S. / Green, A. | ||||||||||||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 124.5 KB | Display | ![]() |
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PDB format | ![]() | 78.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 444.4 KB | Display | ![]() |
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Full document | ![]() | 444.5 KB | Display | |
Data in XML | ![]() | 11.3 KB | Display | |
Data in CIF | ![]() | 14.8 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 8bp1C ![]() 7o1dS S: Starting model for refinement C: citing same article ( |
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Similar structure data | Similarity search - Function & homology ![]() |
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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: 27558.570 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) synthetic construct (others) / Production host: ![]() ![]() | ||||
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#2: Chemical | ChemComp-PGE / | ||||
#3: Chemical | #4: Water | ChemComp-HOH / | Has ligand of interest | N | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.08 Å3/Da / Density % sol: 40.93 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, sitting drop Details: 0.2 M magnesium chloride hexahydrate, 0.1 M Bis-Tris, pH = 6.5, 25% PEG 3350 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Jan 28, 2022 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9763 Å / Relative weight: 1 |
Reflection | Resolution: 2.621→38.15 Å / Num. obs: 7422 / % possible obs: 99.81 % / Redundancy: 26.1 % / Biso Wilson estimate: 33.11 Å2 / CC1/2: 0.996 / CC star: 0.999 / Rmerge(I) obs: 0.2535 / Rpim(I) all: 0.04998 / Net I/σ(I): 9.87 |
Reflection shell | Resolution: 2.621→2.714 Å / Redundancy: 25.3 % / Mean I/σ(I) obs: 2.25 / Num. unique obs: 715 / CC1/2: 0.964 / % possible all: 99.58 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 7O1D Resolution: 2.621→38.15 Å / SU ML: 0.3148 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 24.4079 Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL | ||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 36.87 Å2 | ||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.621→38.15 Å
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Refine LS restraints |
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LS refinement shell |
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