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Open data
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Basic information
Entry | Database: PDB / ID: 9nff | ||||||
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Title | Native cis-CaaD with acetylenecarboxylic acid substrate | ||||||
![]() | Cis-3-chloroacrylic acid dehalogenase | ||||||
![]() | HYDROLASE / Tautomerase / cis-CaaD / acetylenecarboxylic acid | ||||||
Function / homology | Tautomerase, cis-CaaD-like / Putative oxalocrotonate tautomerase enzyme / Tautomerase/MIF superfamily / : / Cis-3-chloroacrylic acid dehalogenase![]() | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Silva, K. / Geiger, J.H. / Draths, K. | ||||||
Funding support | 1items
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![]() | ![]() Title: Native cis-CaaD with acetylenecarboxylic acid substrate Authors: Silva, K. / Geiger, J.H. / Draths, K. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 125.8 KB | Display | ![]() |
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PDB format | ![]() | Display | ![]() | |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 463.8 KB | Display | ![]() |
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Full document | ![]() | 468.8 KB | Display | |
Data in XML | ![]() | 24 KB | Display | |
Data in CIF | ![]() | 31.7 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
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: 18567.582 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() #2: Chemical | Mass: 70.047 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C3H2O2 #3: Water | ChemComp-HOH / | Has ligand of interest | Y | Has protein modification | N | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 1.93 Å3/Da / Density % sol: 36.31 % |
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Crystal grow | Temperature: 296 K / Method: vapor diffusion, hanging drop / Details: 0.2 M ammonium tartrate dibasic, 20% w/v PEG 3,353 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS EIGER2 S 9M / Detector: PIXEL / Date: Apr 13, 2021 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.13 Å / Relative weight: 1 |
Reflection | Resolution: 2→50 Å / Num. obs: 29776 / % possible obs: 100 % / Redundancy: 7.1 % / Biso Wilson estimate: 24.87 Å2 / Rpim(I) all: 0.048 / Net I/σ(I): 16.76 |
Reflection shell | Resolution: 2→2.03 Å / Num. unique obs: 1474 / Rpim(I) all: 0.4 |
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Processing
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Refinement | Method to determine structure: ![]() Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 26.45 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2→47.32 Å
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Refine LS restraints |
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LS refinement shell |
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