+
Open data
-
Basic information
Entry | Database: PDB / ID: 7atl | ||||||
---|---|---|---|---|---|---|---|
Title | EstCE1, a hydrolase with promiscuous acyltransferase activity | ||||||
![]() | Esterase | ||||||
![]() | HYDROLASE / esterase / acyltransferase / transacylase | ||||||
Function / homology | Beta-lactamase-related / Beta-lactamase / Beta-lactamase/transpeptidase-like / DI(HYDROXYETHYL)ETHER / Esterase![]() | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Palm, G.J. / Lammers, M. / Berndt, L. | ||||||
![]() | ![]() Title: Discovery and Design of Family VIII Carboxylesterases as Highly Efficient Acyltransferases. Authors: Muller, H. / Godehard, S.P. / Palm, G.J. / Berndt, L. / Badenhorst, C.P.S. / Becker, A.K. / Lammers, M. / Bornscheuer, U.T. | ||||||
History |
|
-
Structure visualization
Structure viewer | Molecule: ![]() ![]() |
---|
-
Downloads & links
-
Download
PDBx/mmCIF format | ![]() | 153.8 KB | Display | ![]() |
---|---|---|---|---|
PDB format | ![]() | Display | ![]() | |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 463.4 KB | Display | ![]() |
---|---|---|---|---|
Full document | ![]() | 467.2 KB | Display | |
Data in XML | ![]() | 17.7 KB | Display | |
Data in CIF | ![]() | 25.3 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 1ci8S S: Starting model for refinement |
---|---|
Similar structure data |
-
Links
-
Assembly
Deposited unit | ![]()
| |||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 |
| |||||||||||||||
Unit cell |
| |||||||||||||||
Components on special symmetry positions |
|
-
Components
-Protein , 1 types, 1 molecules AAA
#1: Protein | Mass: 43068.367 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Gene: estCE / Plasmid: pET24c / Production host: ![]() ![]() |
---|
-Non-polymers , 5 types, 179 molecules ![](data/chem/img/PEG.gif)
![](data/chem/img/PG4.gif)
![](data/chem/img/1PE.gif)
![](data/chem/img/EDO.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/PG4.gif)
![](data/chem/img/1PE.gif)
![](data/chem/img/EDO.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | #3: Chemical | #4: Chemical | ChemComp-1PE / | #5: Chemical | ChemComp-EDO / | #6: Water | ChemComp-HOH / | |
---|
-Details
Has ligand of interest | N |
---|
-Experimental details
-Experiment
Experiment | Method: ![]() |
---|
-
Sample preparation
Crystal | Density Matthews: 3.78 Å3/Da / Density % sol: 68 % |
---|---|
Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 2 ul (17 mg/ml protein, 50 mM Na-phophate, pH 7.5) + 2 ul (10% PEG8000, 200 mM Mg(OAc)2), cryo buffer: 10% PEG8000, 12% PEG400, 200 mM Mg(OAc)2 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
---|---|
Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS3 2M / Detector: PIXEL / Date: Mar 20, 2020 |
Radiation | Monochromator: DCM Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9184 Å / Relative weight: 1 |
Reflection | Resolution: 2.478→50 Å / Num. obs: 44454 / % possible obs: 99.1 % / Redundancy: 10.5 % / Biso Wilson estimate: 36 Å2 / CC1/2: 0.978 / Rsym value: 0.406 / Net I/σ(I): 7.1 |
Reflection shell | Resolution: 2.478→2.63 Å / Redundancy: 10.5 % / Rmerge(I) obs: 2.092 / Mean I/σ(I) obs: 1.1 / Num. unique obs: 7167 / CC1/2: 0.442 / % possible all: 99 |
-
Processing
Software |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Refinement | Method to determine structure: ![]() Starting model: 1ci8 Resolution: 2.478→48.624 Å / Cor.coef. Fo:Fc: 0.936 / Cor.coef. Fo:Fc free: 0.933 / Cross valid method: FREE R-VALUE / ESU R: 0.283 / ESU R Free: 0.2 Details: Hydrogens have been added in their riding positions
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 32.464 Å2
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.478→48.624 Å
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
LS refinement shell |
|