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- PDB-1qq6: STRUCTURE OF L-2-HALOACID DEHALOGENASE FROM XANTHOBACTER AUTOTROP... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1qq6 | ||||||
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Title | STRUCTURE OF L-2-HALOACID DEHALOGENASE FROM XANTHOBACTER AUTOTROPHICUS WITH CHLOROACETIC ACID COVALENTLY BOUND | ||||||
![]() | PROTEIN (L-2-HALOACID DEHALOGENASE) | ||||||
![]() | HYDROLASE / L-2 HALOACID DEHALOGENASE | ||||||
Function / homology | ![]() | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Ridder, I.S. / Rozeboom, H.J. / Kalk, K.H. / Dijkstra, B.W. | ||||||
![]() | ![]() Title: Crystal structures of intermediates in the dehalogenation of haloalkanoates by L-2-haloacid dehalogenase. Authors: Ridder, I.S. / Rozeboom, H.J. / Kalk, K.H. / Dijkstra, B.W. #1: ![]() Title: Three-Dimensional Structure of L-2-Haloacid Dehalogenase from Xanthobacter Autotrophicus Gj10 Complexed with the Substrate-Analogue Formate Authors: Ridder, I.S. / Rozeboom, H.J. / Kalk, K.H. / Janssen, D.B. / Dijkstra, B.W. #2: ![]() Title: Crystallization and Preliminary X-Ray Analysis of L-2-Haloacid Dehalogenase from Xanthobacter Autotrophicus Gj10 Authors: Ridder, I.S. / Rozeboom, H.J. / Kingma, J. / Janssen, D.B. / Dijkstra, B.W. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 122.9 KB | Display | ![]() |
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PDB format | ![]() | 94.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 434.2 KB | Display | ![]() |
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Full document | ![]() | 441.2 KB | Display | |
Data in XML | ![]() | 27 KB | Display | |
Data in CIF | ![]() | 39.5 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 1qq5C ![]() 1qq7C ![]() 1qqyS 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: 27582.436 Da / Num. of mol.: 2 / Source method: isolated from a natural source Details: CHLOROACETIC ACID COVALENTLY BOUND IN BOTH ACTIVE SITES Source: (natural) ![]() #2: Chemical | #3: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2 Å3/Da / Density % sol: 38 % | ||||||||||||||||||||||||||||||||||||||||
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Crystal grow | pH: 7 / Details: pH 7.00 | ||||||||||||||||||||||||||||||||||||||||
Crystal grow | *PLUS Method: vapor diffusion, hanging drop / Details: seeding / PH range low: 7 / PH range high: 6.8 | ||||||||||||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARRESEARCH / Detector: IMAGE PLATE / Date: May 1, 1997 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2.1→99 Å / Num. obs: 22242 / % possible obs: 87.2 % / Observed criterion σ(I): -3 / Redundancy: 12.1 % / Biso Wilson estimate: 20 Å2 / Rmerge(I) obs: 0.068 / Net I/σ(I): 14.3 |
Reflection shell | Resolution: 2.1→2.14 Å / Redundancy: 2.8 % / Rmerge(I) obs: 0.221 / % possible all: 73.1 |
Reflection | *PLUS Num. measured all: 276852 |
Reflection shell | *PLUS % possible obs: 73.1 % / Mean I/σ(I) obs: 3.2 |
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Processing
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Refinement | Starting model: 1QQY Resolution: 2.1→20 Å / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 Stereochemistry target values: ENGH & HUBER OMEGA DIHEDRAL SET TO 20% OF ORIGINAL VALUE
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 62.49 Å2 / ksol: 0.36 e/Å3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 23.1 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 2.1→20 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.1→2.17 Å / Total num. of bins used: 10
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Xplor file |
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Software | *PLUS Name: CNS / Version: 0.5 / Classification: refinement | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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