+Open data
-Basic information
Entry | Database: PDB / ID: 1jee | ||||||
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Title | Crystal Structure of ATP Sulfurylase in complex with chlorate | ||||||
Components | SULFATE ADENYLYLTRANSFERASE | ||||||
Keywords | TRANSFERASE / alpha-beta protein / beta-barrel / Rossmann-fold / inhibitor complex / chlorate | ||||||
Function / homology | Function and homology information sulfur amino acid metabolic process / sulfate assimilation via adenylyl sulfate reduction / sulfate assimilation, phosphoadenylyl sulfate reduction by phosphoadenylyl-sulfate reductase (thioredoxin) / sulfate adenylyltransferase / sulfate adenylyltransferase (ATP) activity / hydrogen sulfide biosynthetic process / mitochondrion / ATP binding / cytoplasm Similarity search - Function | ||||||
Biological species | Saccharomyces cerevisiae (brewer's yeast) | ||||||
Method | X-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.8 Å | ||||||
Authors | Ullrich, T.C. / Huber, R. | ||||||
Citation | Journal: J.Mol.Biol. / Year: 2001 Title: The complex structures of ATP sulfurylase with thiosulfate, ADP and chlorate reveal new insights in inhibitory effects and the catalytic cycle. Authors: Ullrich, T.C. / Huber, R. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1jee.cif.gz | 240.4 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1jee.ent.gz | 189.6 KB | Display | PDB format |
PDBx/mmJSON format | 1jee.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 1jee_validation.pdf.gz | 1.1 MB | Display | wwPDB validaton report |
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Full document | 1jee_full_validation.pdf.gz | 1.2 MB | Display | |
Data in XML | 1jee_validation.xml.gz | 50.4 KB | Display | |
Data in CIF | 1jee_validation.cif.gz | 71.7 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/je/1jee ftp://data.pdbj.org/pub/pdb/validation_reports/je/1jee | HTTPS FTP |
-Related structure data
Related structure data | 1jecC 1jedC 1g8hS S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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Details | Homohexamer, generated by the D3 symmetry of the R32 spacegroup (2 different subunits per asymmetric unit) |
-Components
-Protein , 1 types, 2 molecules AB
#1: Protein | Mass: 57661.043 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Details: Native purification out of yeast cells / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: S288C-FY1679 / References: UniProt: P08536, sulfate adenylyltransferase |
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-Non-polymers , 10 types, 658 molecules
#2: Chemical | ChemComp-CD / #3: Chemical | ChemComp-CA / #4: Chemical | ChemComp-NA / #5: Chemical | #6: Chemical | #7: Chemical | #8: Chemical | #9: Chemical | ChemComp-ACY / #10: Chemical | #11: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 3.38 Å3/Da / Density % sol: 64 % | ||||||||||||||||||||||||||||||||||||||||||||||||
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Crystal grow | Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 500 mM NaAc, 50 mM HEPES, 25 mM CdSO4, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K | ||||||||||||||||||||||||||||||||||||||||||||||||
Crystal grow | *PLUS Temperature: 18 ℃ / Details: Ullrich, T.C., (2001) EMBO J., 20, 316. | ||||||||||||||||||||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ROTATING ANODE / Type: RIGAKU RU200 / Wavelength: 1.542 Å |
Detector | Type: MARRESEARCH / Detector: IMAGE PLATE / Date: Jan 27, 2001 / Details: mirrors |
Radiation | Monochromator: graphite / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.542 Å / Relative weight: 1 |
Reflection | Resolution: 2.8→25 Å / Num. all: 35805 / Num. obs: 35268 / % possible obs: 98.5 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 2 / Redundancy: 4.1 % / Biso Wilson estimate: 49.8 Å2 / Rmerge(I) obs: 0.111 / Rsym value: 0.111 / Net I/σ(I): 6.2 |
Reflection shell | Resolution: 2.8→2.95 Å / Redundancy: 3.8 % / Rmerge(I) obs: 0.42 / Mean I/σ(I) obs: 1.8 / Num. unique all: 5587 / Rsym value: 0.42 / % possible all: 97.3 |
Reflection shell | *PLUS % possible obs: 97.3 % / Rmerge(I) obs: 0.42 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 1G8H Resolution: 2.8→24.87 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 3968976.28 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / Stereochemistry target values: Engh & Huber
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 49.56 Å2 / ksol: 0.371 e/Å3 | ||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 34.7 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 2.8→24.87 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.8→2.98 Å / Rfactor Rfree error: 0.017 / Total num. of bins used: 6
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Software | *PLUS Name: CNS / Version: 1 / Classification: refinement | ||||||||||||||||||||||||||||||||||||||||||||
Refinement | *PLUS σ(F): 0 / % reflection Rfree: 5.1 % | ||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS Biso mean: 34.7 Å2 | ||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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LS refinement shell | *PLUS Rfactor Rfree: 0.301 / % reflection Rfree: 5.3 % / Rfactor Rwork: 0.246 |