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- PDB-3nq2: Optimization of the in silico designed Kemp eliminase KE70 by com... -
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Open data
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Basic information
Entry | Database: PDB / ID: 3nq2 | ||||||
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Title | Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution R2 3/5G | ||||||
![]() | deoxyribose phosphate aldolase | ||||||
![]() | LYASE / TIM / Structural Genomics / Israel Structural Proteomics Center / ISPC | ||||||
Function / homology | Aldolase class I / TIM Barrel / Alpha-Beta Barrel / Alpha Beta / IMIDAZOLE![]() | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Khersonsky, O. / Rothlisberge, D. / Wollacott, A.M. / Dym, O. / Baker, D. / Tawfik, D.S. / Israel Structural Proteomics Center (ISPC) | ||||||
![]() | ![]() Title: Optimization of the in-silico-designed kemp eliminase KE70 by computational design and directed evolution Authors: Khersonsky, O. / Rothlisberger, D. / Wollacott, A.M. / Murphy, P. / Dym, O. / Albeck, S. / Kiss, G. / Houk, K.N. / Baker, D. / Tawfik, D.S. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 104.8 KB | Display | ![]() |
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PDB format | ![]() | 80.1 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 442.7 KB | Display | ![]() |
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Full document | ![]() | 446.1 KB | Display | |
Data in XML | ![]() | 19.8 KB | Display | |
Data in CIF | ![]() | 28.3 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 3npuSC ![]() 3npvC ![]() 3npwC ![]() 3npxC ![]() 3nq8C ![]() 3nqvC ![]() 3nr0C ![]() 3q2dC 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: 28056.967 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() #2: Chemical | #3: Water | ChemComp-HOH / | Sequence details | A SEQUENCE DATABASE REFERENCE FOR THIS PROTEIN DOES NOT CURRENTLY EXIST. THE WILD TYPE HAS BEEN ...A SEQUENCE DATABASE REFERENCE FOR THIS PROTEIN DOES NOT CURRENTLY EXIST. THE WILD TYPE HAS BEEN DEPOSITED TO PDB, 3NPU AND 3NPV. THIS SEQUENCE IS ALA 2 INSERTION AND Y48F, V176E, A204V MUTANT. | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.45 Å3/Da / Density % sol: 49.82 % |
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Crystal grow | Temperature: 277 K / Method: microbatch / pH: 5.5 Details: PCB pH5.0, PEG 1500, pH 5.5, Microbatch, temperature 277K |
-Data collection
Diffraction source | Source: ![]() |
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Detector | Type: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: Aug 5, 2008 / Details: mirror |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 2.02→50 Å / Num. all: 35683 / Num. obs: 34934 / % possible obs: 97.9 % / Redundancy: 5.1 % / Biso Wilson estimate: 19.24 Å2 / Rmerge(I) obs: 0.07 / Rsym value: 0.051 / Net I/σ(I): 19.6 |
Reflection shell | Resolution: 2.02→2.09 Å / Redundancy: 4.4 % / Rmerge(I) obs: 0.32 / Mean I/σ(I) obs: 3.07 / Num. unique all: 3420 / Rsym value: 0.282 / % possible all: 95.3 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 3NPU Resolution: 2.02→50 Å / Cor.coef. Fo:Fc: 0.934 / Cor.coef. Fo:Fc free: 0.889 / SU B: 4.2 / SU ML: 0.122 / Cross valid method: THROUGHOUT / ESU R: 0.198 / ESU R Free: 0.184 / 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: 1.2 Å / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 19.241 Å2
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Refinement step | Cycle: LAST / Resolution: 2.02→50 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.017→2.069 Å / Total num. of bins used: 20
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