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- PDB-2ar8: The structure of tryptophan 7-halogenase (PrnA)suggests a mechani... -
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Open data
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Basic information
Entry | Database: PDB / ID: 2ar8 | ||||||
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Title | The structure of tryptophan 7-halogenase (PrnA)suggests a mechanism for regioselective chlorination | ||||||
![]() | tryptophan halogenase PrnA | ||||||
![]() | BIOSYNTHETIC PROTEIN / tryptophan 7-halogenase / flavin-dependent halogenase / helical bundle / sandwiched sheets / Structural Genomics / Scottish Structural Proteomics Facility / SSPF | ||||||
Function / homology | ![]() tryptophan 7-halogenase / antibiotic biosynthetic process / monooxygenase activity / nucleotide binding Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Dong, C. / Flecks, S. / Unversucht, S. / Haupt, C. / Van Pee, K.H. / Naismith, J.H. / Scottish Structural Proteomics Facility (SSPF) | ||||||
![]() | ![]() Title: Tryptophan 7-halogenase (PrnA) structure suggests a mechanism for regioselective chlorination. Authors: Dong, C. / Flecks, S. / Unversucht, S. / Haupt, C. / van Pee, K.H. / Naismith, J.H. #1: Journal: Acta Crystallogr.,Sect.D / Year: 2004 Title: Crystallization and X-ray diffraction of a halogenating enzyme, tryptophan 7-halogenase, from Pseudomonas fluorescens Authors: Dong, C. / Kotzsch, A. / Dorward, M. / Van Pee, K.H. / Naismith, J.H. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 124.2 KB | Display | ![]() |
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PDB format | ![]() | 93.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 2apgC ![]() 2aqjSC ![]() 2ardC 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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1 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 61146.086 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() |
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#2: Chemical | ChemComp-CL / |
#3: Chemical | ChemComp-CTE / |
#4: Chemical | ChemComp-FAD / |
#5: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.6 Å3/Da / Density % sol: 52.6 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 8% PEG20000, 0.1M Mes pH6.5, 20mM 7-chlorotryptophan, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 4 / Detector: CCD / Date: Nov 19, 2003 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.933 Å / Relative weight: 1 |
Reflection | Resolution: 2.2→54.4 Å / Num. obs: 33547 / % possible obs: 99.7 % / Observed criterion σ(F): 3.1 / Observed criterion σ(I): 1.8 / Redundancy: 14.1 % / Biso Wilson estimate: 29.25 Å2 / Rmerge(I) obs: 0.115 / Rsym value: 0.115 / Net I/σ(I): 4.5 |
Reflection shell | Resolution: 2.2→2.32 Å / % possible obs: 98.7 % / Redundancy: 13.5 % / Rmerge(I) obs: 0.375 / Mean I/σ(I) obs: 1.8 / Num. measured obs: 4744 / Num. unique all: 4744 / Rsym value: 0.375 / % possible all: 98.7 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 2AQJ Resolution: 2.2→54.4 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.928 / SU B: 9.518 / SU ML: 0.127 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.22 / ESU R Free: 0.183 / Stereochemistry target values: MAXIMUM LIKELIHOOD
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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: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 25.29 Å2
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Refinement step | Cycle: LAST / Resolution: 2.2→54.4 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.2→2.257 Å / Total num. of bins used: 20
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Refinement TLS params. | Method: refined / Origin x: 9.882 Å / Origin y: 6.675 Å / Origin z: 20.117 Å
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Refinement TLS group | Selection: ALL |